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

C13H12BrClN2O — CID 114025845

IUPAC1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H12BrClN2O/c14-11-6-10(3-4-12(11)15)13(18)17-5-1-2-9(7-16)8-17/h3-4,6,9H,1-2,5,8H2
InChIKeyWZTGWXRIHJMTPA-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.48
Rot. Bonds1

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

1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile (PubChem CID 114025845) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
PubChem CID114025845
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H12BrClN2O/c14-11-6-10(3-4-12(11)15)13(18)17-5-1-2-9(7-16)8-17/h3-4,6,9H,1-2,5,8H2
InChIKeyWZTGWXRIHJMTPA-UHFFFAOYSA-N
XLogP3.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
CID 81471933
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile
CID 106861257
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
CID 114024781
(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 103841917
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile?
The IUPAC name of 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile (CID 114025845) is 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile.
What is the SMILES notation for 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile?
The canonical SMILES for 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile is N#CC1CCCN(C(=O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile?
The InChIKey is WZTGWXRIHJMTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c14-11-6-10(3-4-12(11)15)13(18)17-5-1-2-9(7-16)8-17/h3-4,6,9H,1-2,5,8H2.
What are the key properties of 1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile?
1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile has a molecular weight of 327.61 g/mol, XLogP of 3.48, 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-chlorobenzoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 114025845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).