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205259-23-0 molecular structure
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methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

ChemBase ID: 113024
Molecular Formular: C9H7N3O5
Molecular Mass: 237.16898
Monoisotopic Mass: 237.03857034
SMILES and InChIs

SMILES:
c1(c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
InChI:
InChI=1S/C9H7N3O5/c1-17-8(13)4-2-5-6(11-9(14)10-5)3-7(4)12(15)16/h2-3H,1H3,(H2,10,11,14)
InChIKey:
HFGWDAJRQPDESB-UHFFFAOYSA-N

Cite this record

CBID:113024 http://www.chembase.cn/molecule-113024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
IUPAC Traditional name
methyl 6-nitro-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylate
Synonyms
methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
CAS Number
205259-23-0
PubChem SID
162097681
PubChem CID
53874253

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Key Organics
LG-0724 external link Add to cart Please log in.
Data Source Data ID
PubChem 53874253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.238837  H Acceptors
H Donor LogD (pH = 5.5) 1.0888704 
LogD (pH = 7.4) 1.0888646  Log P 1.0888705 
Molar Refractivity 59.3448 cm3 Polarizability 20.301445 Å3
Polar Surface Area 113.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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