2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one

C9H11NO — CID 12638525

IUPAC2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one
SMILESO=C1C=C2CCC=C2CCN1
InChIInChI=1S/C9H11NO/c11-9-6-8-3-1-2-7(8)4-5-10-9/h2,6H,1,3-5H2,(H,10,11)
InChIKeyVWLQRMHTFIMHNW-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.15
Rot. Bonds

About 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one

2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one (PubChem CID 12638525) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one
PubChem CID12638525
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one
SMILESO=C1C=C2CCC=C2CCN1
InChIInChI=1S/C9H11NO/c11-9-6-8-3-1-2-7(8)4-5-10-9/h2,6H,1,3-5H2,(H,10,11)
InChIKeyVWLQRMHTFIMHNW-UHFFFAOYSA-N
XLogP1.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one?
The IUPAC name of 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one (CID 12638525) is 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one is O=C1C=C2CCC=C2CCN1.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one?
The InChIKey is VWLQRMHTFIMHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-6-8-3-1-2-7(8)4-5-10-9/h2,6H,1,3-5H2,(H,10,11).
What are the key properties of 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one?
2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one has a molecular weight of 149.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one is sourced from PubChem (CID 12638525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).