7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one

C17H13ClN6O3 — CID 90715970

IUPAC7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
SMILESO=C1NCC=C(NNc2ccc([N+](=O)[O-])cn2)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H13ClN6O3/c18-9-1-3-12-11(7-9)15-13(5-6-19-17(25)16(15)21-12)22-23-14-4-2-10(8-20-14)24(26)27/h1-5,7-8,21-22H,6H2,(H,19,25)(H,20,23)
InChIKeyPBAXDEIFPRJMCQ-UHFFFAOYSA-N
MW384.78 g/mol
LogP2.83
Rot. Bonds4

About 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one

7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one (PubChem CID 90715970) has the molecular formula C17H13ClN6O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
PubChem CID90715970
Molecular FormulaC17H13ClN6O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Name7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
SMILESO=C1NCC=C(NNc2ccc([N+](=O)[O-])cn2)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H13ClN6O3/c18-9-1-3-12-11(7-9)15-13(5-6-19-17(25)16(15)21-12)22-23-14-4-2-10(8-20-14)24(26)27/h1-5,7-8,21-22H,6H2,(H,19,25)(H,20,23)
InChIKeyPBAXDEIFPRJMCQ-UHFFFAOYSA-N
XLogP2.83
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
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CID 28514790
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one?
The IUPAC name of 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one (CID 90715970) is 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one.
What is the SMILES notation for 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one?
The canonical SMILES for 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one is O=C1NCC=C(NNc2ccc([N+](=O)[O-])cn2)c2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one?
The InChIKey is PBAXDEIFPRJMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O3/c18-9-1-3-12-11(7-9)15-13(5-6-19-17(25)16(15)21-12)22-23-14-4-2-10(8-20-14)24(26)27/h1-5,7-8,21-22H,6H2,(H,19,25)(H,20,23).
What are the key properties of 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one?
7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one has a molecular weight of 384.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one is sourced from PubChem (CID 90715970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).