1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile

C13H12BrClN2O — CID 114027649

IUPAC1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
SMILESN#CC1CCCCN1C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H12BrClN2O/c14-12-5-4-9(15)7-11(12)13(18)17-6-2-1-3-10(17)8-16/h4-5,7,10H,1-3,6H2
InChIKeyVLEFKKNZYDZFOS-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.62
Rot. Bonds1

About 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile

1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile (PubChem CID 114027649) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
PubChem CID114027649
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
SMILESN#CC1CCCCN1C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H12BrClN2O/c14-12-5-4-9(15)7-11(12)13(18)17-6-2-1-3-10(17)8-16/h4-5,7,10H,1-3,6H2
InChIKeyVLEFKKNZYDZFOS-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carbonitrile
CID 106501014
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119469020
(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113230336
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile
CID 114037441
1-(3-fluoropyridine-4-carbonyl)piperidine-2-carbonitrile
CID 64949689
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile?
The IUPAC name of 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile (CID 114027649) is 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile.
What is the SMILES notation for 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile?
The canonical SMILES for 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile is N#CC1CCCCN1C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile?
The InChIKey is VLEFKKNZYDZFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c14-12-5-4-9(15)7-11(12)13(18)17-6-2-1-3-10(17)8-16/h4-5,7,10H,1-3,6H2.
What are the key properties of 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile?
1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile has a molecular weight of 327.61 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile is sourced from PubChem (CID 114027649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).