1-(2-methylphenyl)azepane-2,4-dione

C13H15NO2 — CID 139237469

IUPAC1-(2-methylphenyl)azepane-2,4-dione
SMILESCc1ccccc1N1CCCC(=O)CC1=O
InChIInChI=1S/C13H15NO2/c1-10-5-2-3-7-12(10)14-8-4-6-11(15)9-13(14)16/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyIBMLEUXKZVBOCM-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.08
Rot. Bonds1

About 1-(2-methylphenyl)azepane-2,4-dione

1-(2-methylphenyl)azepane-2,4-dione (PubChem CID 139237469) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(2-methylphenyl)azepane-2,4-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)azepane-2,4-dione
PubChem CID139237469
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(2-methylphenyl)azepane-2,4-dione
SMILESCc1ccccc1N1CCCC(=O)CC1=O
InChIInChI=1S/C13H15NO2/c1-10-5-2-3-7-12(10)14-8-4-6-11(15)9-13(14)16/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyIBMLEUXKZVBOCM-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
1-(2-methylphenyl)-1,4-diazepan-2-one
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4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
1-(2-hydroxyphenyl)pyrrolidin-2-one
CID 695303
1-[2-(methoxymethyl)phenyl]piperidine-2,4-dione
CID 79516147
1-(2-methylphenyl)-4-phenylpiperazin-2-one
CID 91159394
3-cyclobutyl-1-(2-methylphenyl)-1,3-diazinane-2,4-dione
CID 116658407
1-(2-methylphenyl)pyrrolidin-3-one
CID 23052785
1-(2-methylphenyl)diazinan-3-one
CID 15056538
N-(2,6-dimethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)anilino]acetamide
CID 17491113
1-(2-propan-2-ylsulfonylphenyl)pyrrolidin-2-one
CID 166609167
1-(3-iodo-2-methylphenyl)pyrrolidin-2-one
CID 130498002

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)azepane-2,4-dione?
The IUPAC name of 1-(2-methylphenyl)azepane-2,4-dione (CID 139237469) is 1-(2-methylphenyl)azepane-2,4-dione.
What is the SMILES notation for 1-(2-methylphenyl)azepane-2,4-dione?
The canonical SMILES for 1-(2-methylphenyl)azepane-2,4-dione is Cc1ccccc1N1CCCC(=O)CC1=O.
What is the InChIKey of 1-(2-methylphenyl)azepane-2,4-dione?
The InChIKey is IBMLEUXKZVBOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-5-2-3-7-12(10)14-8-4-6-11(15)9-13(14)16/h2-3,5,7H,4,6,8-9H2,1H3.
What are the key properties of 1-(2-methylphenyl)azepane-2,4-dione?
1-(2-methylphenyl)azepane-2,4-dione has a molecular weight of 217.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)azepane-2,4-dione is sourced from PubChem (CID 139237469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).