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

C12H11N3O — CID 45286043

IUPAC2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c2c([nH]c(=O)c1C#N)CCCCC2
InChIInChI=1S/C12H11N3O/c13-6-9-8-4-2-1-3-5-11(8)15-12(16)10(9)7-14/h1-5H2,(H,15,16)
InChIKeyHWDDVAKFKCQCCS-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.39
Rot. Bonds

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

2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile (PubChem CID 45286043) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile
PubChem CID45286043
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c2c([nH]c(=O)c1C#N)CCCCC2
InChIInChI=1S/C12H11N3O/c13-6-9-8-4-2-1-3-5-11(8)15-12(16)10(9)7-14/h1-5H2,(H,15,16)
InChIKeyHWDDVAKFKCQCCS-UHFFFAOYSA-N
XLogP1.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile?
The IUPAC name of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile (CID 45286043) is 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile is N#Cc1c2c([nH]c(=O)c1C#N)CCCCC2.
What is the InChIKey of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile?
The InChIKey is HWDDVAKFKCQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-6-9-8-4-2-1-3-5-11(8)15-12(16)10(9)7-14/h1-5H2,(H,15,16).
What are the key properties of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile?
2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 45286043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).