3-methyl-2-oxocycloheptane-1-carbonitrile

C9H13NO — CID 11094808

IUPAC3-methyl-2-oxocycloheptane-1-carbonitrile
SMILESCC1CCCCC(C#N)C1=O
InChIInChI=1S/C9H13NO/c1-7-4-2-3-5-8(6-10)9(7)11/h7-8H,2-5H2,1H3
InChIKeyTYHICZJVUJVVES-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.91
Rot. Bonds

About 3-methyl-2-oxocycloheptane-1-carbonitrile

3-methyl-2-oxocycloheptane-1-carbonitrile (PubChem CID 11094808) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-methyl-2-oxocycloheptane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-oxocycloheptane-1-carbonitrile
PubChem CID11094808
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-methyl-2-oxocycloheptane-1-carbonitrile
SMILESCC1CCCCC(C#N)C1=O
InChIInChI=1S/C9H13NO/c1-7-4-2-3-5-8(6-10)9(7)11/h7-8H,2-5H2,1H3
InChIKeyTYHICZJVUJVVES-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxocycloheptane-1-carbonitrile?
The IUPAC name of 3-methyl-2-oxocycloheptane-1-carbonitrile (CID 11094808) is 3-methyl-2-oxocycloheptane-1-carbonitrile.
What is the SMILES notation for 3-methyl-2-oxocycloheptane-1-carbonitrile?
The canonical SMILES for 3-methyl-2-oxocycloheptane-1-carbonitrile is CC1CCCCC(C#N)C1=O.
What is the InChIKey of 3-methyl-2-oxocycloheptane-1-carbonitrile?
The InChIKey is TYHICZJVUJVVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-4-2-3-5-8(6-10)9(7)11/h7-8H,2-5H2,1H3.
What are the key properties of 3-methyl-2-oxocycloheptane-1-carbonitrile?
3-methyl-2-oxocycloheptane-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxocycloheptane-1-carbonitrile is sourced from PubChem (CID 11094808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).