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1076198-67-8 molecular structure
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4-(nitromethyl)-3,4-dihydro-1H-2-benzopyran-1-one

ChemBase ID: 175258
Molecular Formular: C10H9NO4
Molecular Mass: 207.18276
Monoisotopic Mass: 207.05315777
SMILES and InChIs

SMILES:
c1cccc2c1C(COC2=O)C[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)CC1COC(=O)c2c1cccc2
InChI:
InChI=1S/C10H9NO4/c12-10-9-4-2-1-3-8(9)7(6-15-10)5-11(13)14/h1-4,7H,5-6H2
InChIKey:
UXUUAZVUBCBCFA-UHFFFAOYSA-N

Cite this record

CBID:175258 http://www.chembase.cn/molecule-175258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(nitromethyl)-3,4-dihydro-1H-2-benzopyran-1-one
IUPAC Traditional name
4-(nitromethyl)-3,4-dihydro-2-benzopyran-1-one
Synonyms
3,4-Dihydro-4-(nitromethyl)-1H-2-benzopyran-1-one
3-Nitromethylphthalide
CAS Number
1076198-67-8
PubChem SID
164231168
PubChem CID
45040035

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N496660 external link Add to cart
PubChem 45040035 external link
Data Source Data ID Price
TRC
N496660 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8047915  H Acceptors
H Donor LogD (pH = 5.5) 1.3035877 
LogD (pH = 7.4) 0.63303506  Log P 1.324574 
Molar Refractivity 52.0207 cm3 Polarizability 19.679852 Å3
Polar Surface Area 72.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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