Home > Compound List > Compound details
1849-01-0 molecular structure
click picture or here to close

1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 90390
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
n1(c2c(cccc2)[nH]c1=O)C
Canonical SMILES:
Cn1c(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C8H8N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)
InChIKey:
PYEHNKXDXBNHQQ-UHFFFAOYSA-N

Cite this record

CBID:90390 http://www.chembase.cn/molecule-90390.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
1-methyl-3H-1,3-benzodiazol-2-one
Synonyms
1,3-Dihydro-1-methyl-2H-benzimidazol-2-one
3-Methyl-2(3H)-benzothiazolone
1-methyl-1,3-dihydro-2H-benzimidazol-2-one
3-甲基-2(3H)-苯并噻唑酮
CAS Number
1849-01-0
2786-62-1
MDL Number
MFCD00022914
MFCD00142654
PubChem SID
162077203
24869675
PubChem CID
590540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 590540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.931546  H Acceptors
H Donor LogD (pH = 5.5) 1.1904087 
LogD (pH = 7.4) 1.1904075  Log P 1.1904087 
Molar Refractivity 43.1107 cm3 Polarizability 15.601609 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 194°C expand Show data source
192-196°C expand Show data source
74-77 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.614 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H7NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 460281 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle