Home > Compound List > Compound details
100373-80-6 molecular structure
click picture or here to close

2-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide

ChemBase ID: 41790
Molecular Formular: C13H15N3O
Molecular Mass: 229.2777
Monoisotopic Mass: 229.12151212
SMILES and InChIs

SMILES:
n1(c2c(C(=O)NN)cccc2)c(ccc1C)C
Canonical SMILES:
NNC(=O)c1ccccc1n1c(C)ccc1C
InChI:
InChI=1S/C13H15N3O/c1-9-7-8-10(2)16(9)12-6-4-3-5-11(12)13(17)15-14/h3-8H,14H2,1-2H3,(H,15,17)
InChIKey:
DVFUCUFJPSVXLW-UHFFFAOYSA-N

Cite this record

CBID:41790 http://www.chembase.cn/molecule-41790.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide
IUPAC Traditional name
2-(2,5-dimethylpyrrol-1-yl)benzohydrazide
Synonyms
2-(2,5-Dimethyl-1H-pyrrol-1-yl)-benzenecarbohydrazide
2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarbohydrazide
CAS Number
100373-80-6
MDL Number
MFCD02614451
PubChem SID
162046553
PubChem CID
4767793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4767793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.871239  H Acceptors
H Donor LogD (pH = 5.5) 1.228204 
LogD (pH = 7.4) 1.2290887  Log P 1.2291 
Molar Refractivity 79.6723 cm3 Polarizability 26.103022 Å3
Polar Surface Area 60.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 - 113 °C expand Show data source
110-113°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

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