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

C₂₀H₁₇N₃O — CID 90041921

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 Name: 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 90041921
• Molecular Formula: C₂₀H₁₇N₃O
• Molecular Weight: 315.38 g/mol
• Exact Mass: 315.14
• IUPAC Name: 2-(cyclobutadienyl)-4-(6-oxo-1H-pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(C2=CC=C2)nc2c(c1-c1ccc(=O)[nH]c1)CCCCC2
• InChI: 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)
• InChIKey: PXFKLRLISNUOFQ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 69.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.38
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

Sources

• PubChem CID 90041921 — identifiers, structure, computed properties (public domain)

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