(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

C13H15ClN4O — CID 129362821

IUPAC(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#C[C@H](c1cccnc1)N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C13H15ClN4O/c14-8-13(19)18-6-4-17(5-7-18)12(9-15)11-2-1-3-16-10-11/h1-3,10,12H,4-8H2/t12-/m1/s1
InChIKeyHMMCOOOOMUNEJB-GFCCVEGCSA-N
MW278.74 g/mol
LogP1.03
Rot. Bonds3

About (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (PubChem CID 129362821) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
PubChem CID129362821
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#C[C@H](c1cccnc1)N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C13H15ClN4O/c14-8-13(19)18-6-4-17(5-7-18)12(9-15)11-2-1-3-16-10-11/h1-3,10,12H,4-8H2/t12-/m1/s1
InChIKeyHMMCOOOOMUNEJB-GFCCVEGCSA-N
XLogP1.03
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
CID 10365930
2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
CID 45262038
2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664768
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664393
2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine
CID 67943384
(2R)-2-morpholin-4-yl-2-pyridin-3-ylacetonitrile
CID 1478936
2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 167917546
2-(3-methoxyphenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349906
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
2-(2-fluorophenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349545
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The IUPAC name of (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (CID 129362821) is (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is N#C[C@H](c1cccnc1)N1CCN(C(=O)CCl)CC1.
What is the InChIKey of (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The InChIKey is HMMCOOOOMUNEJB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-8-13(19)18-6-4-17(5-7-18)12(9-15)11-2-1-3-16-10-11/h1-3,10,12H,4-8H2/t12-/m1/s1.
What are the key properties of (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile has a molecular weight of 278.74 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 129362821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).