1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile

C14H15BrN2O — CID 81471933

IUPAC1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCCC(C#N)C2)cc1Br
InChIInChI=1S/C14H15BrN2O/c1-10-4-5-12(7-13(10)15)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyLKVYIUFXHYZBEB-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.13
Rot. Bonds1

About 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile

1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile (PubChem CID 81471933) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
PubChem CID81471933
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCCC(C#N)C2)cc1Br
InChIInChI=1S/C14H15BrN2O/c1-10-4-5-12(7-13(10)15)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyLKVYIUFXHYZBEB-UHFFFAOYSA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
CID 114025845
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(3R)-1-[4-(2-fluoro-5-methylphenyl)benzoyl]piperidine-3-carbonitrile
CID 126437659
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
1-[4-(4-methyl-2-oxo-1H-quinolin-6-yl)benzoyl]piperidine-3-carbonitrile
CID 122558993
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile?
The IUPAC name of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile (CID 81471933) is 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile.
What is the SMILES notation for 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile?
The canonical SMILES for 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile is Cc1ccc(C(=O)N2CCCC(C#N)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile?
The InChIKey is LKVYIUFXHYZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-10-4-5-12(7-13(10)15)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,9H2,1H3.
What are the key properties of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile?
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 81471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).