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1083196-32-0 molecular structure
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methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

ChemBase ID: 88633
Molecular Formular: C9H7N3O4
Molecular Mass: 221.16958
Monoisotopic Mass: 221.04365572
SMILES and InChIs

SMILES:
n1c2c(cc(c1)[N+](=O)[O-])[nH]c(c2)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2c([nH]1)cc(cn2)[N+](=O)[O-]
InChI:
InChI=1S/C9H7N3O4/c1-16-9(13)8-3-6-7(11-8)2-5(4-10-6)12(14)15/h2-4,11H,1H3
InChIKey:
TYYAFXWRCBCFMK-UHFFFAOYSA-N

Cite this record

CBID:88633 http://www.chembase.cn/molecule-88633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
Synonyms
Methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
Methyl 6-nitro-4-azaindole-2-carboxylate
CAS Number
1083196-32-0
PubChem SID
162075555
PubChem CID
45356739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45356739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.849986  H Acceptors
H Donor LogD (pH = 5.5) 1.1034675 
LogD (pH = 7.4) 1.0903893  Log P 1.103648 
Molar Refractivity 53.8431 cm3 Polarizability 21.01554 Å3
Polar Surface Area 100.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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