2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile

C12H13ClN4O — CID 103714855

IUPAC2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Cl)ccn2)CC1
InChIInChI=1S/C12H13ClN4O/c13-10-1-3-15-11(9-10)12(18)17-7-5-16(4-2-14)6-8-17/h1,3,9H,4-8H2
InChIKeyVYXDJAJWWJUONL-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.02
Rot. Bonds2

About 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 103714855) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID103714855
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Cl)ccn2)CC1
InChIInChI=1S/C12H13ClN4O/c13-10-1-3-15-11(9-10)12(18)17-7-5-16(4-2-14)6-8-17/h1,3,9H,4-8H2
InChIKeyVYXDJAJWWJUONL-UHFFFAOYSA-N
XLogP1.02
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
(4-chloro-2-pyridinyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 43019993
(4-chloro-2-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706730
(4-chloro-2-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 55164875
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
CID 71875940
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile
CID 103859886

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile (CID 103714855) is 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2cc(Cl)ccn2)CC1.
What is the InChIKey of 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is VYXDJAJWWJUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-10-1-3-15-11(9-10)12(18)17-7-5-16(4-2-14)6-8-17/h1,3,9H,4-8H2.
What are the key properties of 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 264.72 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 103714855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).