2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C20H17N3O — CID 90041921

IUPAC2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(C2=CC=C2)nc2c(c1-c1ccc(=O)[nH]c1)CCCCC2
InChIInChI=1S/C20H17N3O/c21-11-16-19(14-9-10-18(24)22-12-14)15-7-2-1-3-8-17(15)23-20(16)13-5-4-6-13/h4-6,9-10,12H,1-3,7-8H2,(H,22,24)
InChIKeyPXFKLRLISNUOFQ-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.53
Rot. Bonds2

About 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 90041921) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID90041921
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(C2=CC=C2)nc2c(c1-c1ccc(=O)[nH]c1)CCCCC2
InChIInChI=1S/C20H17N3O/c21-11-16-19(14-9-10-18(24)22-12-14)15-7-2-1-3-8-17(15)23-20(16)13-5-4-6-13/h4-6,9-10,12H,1-3,7-8H2,(H,22,24)
InChIKeyPXFKLRLISNUOFQ-UHFFFAOYSA-N
XLogP3.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 90041921) is 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(C2=CC=C2)nc2c(c1-c1ccc(=O)[nH]c1)CCCCC2.
What is the InChIKey of 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is PXFKLRLISNUOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c21-11-16-19(14-9-10-18(24)22-12-14)15-7-2-1-3-8-17(15)23-20(16)13-5-4-6-13/h4-6,9-10,12H,1-3,7-8H2,(H,22,24).
What are the key properties of 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 90041921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).