1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one

C11H19NO — CID 23382665

IUPAC1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCCN1CCCC=C(C)C1=O
InChIInChI=1S/C11H19NO/c1-3-4-8-12-9-6-5-7-10(2)11(12)13/h7H,3-6,8-9H2,1-2H3
InChIKeyKDUHBKJQVVHGGB-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.36
Rot. Bonds3

About 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one

1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 23382665) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one
PubChem CID23382665
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCCN1CCCC=C(C)C1=O
InChIInChI=1S/C11H19NO/c1-3-4-8-12-9-6-5-7-10(2)11(12)13/h7H,3-6,8-9H2,1-2H3
InChIKeyKDUHBKJQVVHGGB-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1,5-Dimethyl-2,3-dihydropyridin-6-one
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Diethyl aminoethylmethacrylamide
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(Z)-N,N-dibutyl-2-(trifluoromethyl)hex-2-enamide
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(2Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)penta-2,4-dienamide
CID 15399691
(Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)pent-2-enamide
CID 15399695
1-methyl-1,2,5,6-tetrahydropyridine-3-(N,N-diethylcarboxamide)
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N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
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2-Butenamide, N,N-diethyl-2-methyl-, (E)-
CID 5367824

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one (CID 23382665) is 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one is CCCCN1CCCC=C(C)C1=O.
What is the InChIKey of 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is KDUHBKJQVVHGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-4-8-12-9-6-5-7-10(2)11(12)13/h7H,3-6,8-9H2,1-2H3.
What are the key properties of 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 181.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-methyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 23382665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).