4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

C12H13N3O2 — CID 142762698

IUPAC4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESN#Cc1c2c([nH]c(=O)c1C(N)=O)CCCCC2
InChIInChI=1S/C12H13N3O2/c13-6-8-7-4-2-1-3-5-9(7)15-12(17)10(8)11(14)16/h1-5H2,(H2,14,16)(H,15,17)
InChIKeyRFYBFQNBVFVDRH-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.61
Rot. Bonds1

About 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (PubChem CID 142762698) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
PubChem CID142762698
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESN#Cc1c2c([nH]c(=O)c1C(N)=O)CCCCC2
InChIInChI=1S/C12H13N3O2/c13-6-8-7-4-2-1-3-5-9(7)15-12(17)10(8)11(14)16/h1-5H2,(H2,14,16)(H,15,17)
InChIKeyRFYBFQNBVFVDRH-UHFFFAOYSA-N
XLogP0.61
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (CID 142762698) is 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is N#Cc1c2c([nH]c(=O)c1C(N)=O)CCCCC2.
What is the InChIKey of 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The InChIKey is RFYBFQNBVFVDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-6-8-7-4-2-1-3-5-9(7)15-12(17)10(8)11(14)16/h1-5H2,(H2,14,16)(H,15,17).
What are the key properties of 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 142762698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).