2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile

C16H14ClN5O — CID 166108419

IUPAC2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)n2ccnc2)CC1)c1ccc(Cl)cn1
InChIInChI=1S/C16H14ClN5O/c17-13-1-2-15(20-10-13)14(9-18)12-3-6-21(7-4-12)16(23)22-8-5-19-11-22/h1-2,5,8,10-11H,3-4,6-7H2
InChIKeyLMUCGBSWVPFNFU-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.97
Rot. Bonds1

About 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile

2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108419) has the molecular formula C16H14ClN5O and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108419
Molecular FormulaC16H14ClN5O
Molecular Weight327.77 g/mol
Exact Mass327.09
IUPAC Name2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)n2ccnc2)CC1)c1ccc(Cl)cn1
InChIInChI=1S/C16H14ClN5O/c17-13-1-2-15(20-10-13)14(9-18)12-3-6-21(7-4-12)16(23)22-8-5-19-11-22/h1-2,5,8,10-11H,3-4,6-7H2
InChIKeyLMUCGBSWVPFNFU-UHFFFAOYSA-N
XLogP2.97
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-pyridinyl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108523
2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride
CID 171571654
ethene;1-(imidazole-1-carbonyl)piperidin-4-one
CID 67569256
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 81258199
2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108418
[2-(4-chlorophenyl)morpholin-4-yl]-imidazol-1-ylmethanone
CID 112732538
2-(3,4-difluorophenyl)-2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108437
1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbonitrile
CID 113364813
imidazol-1-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4784723
(5-chloro-2-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727395
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 81267870
imidazol-1-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9120724

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108419) is 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)n2ccnc2)CC1)c1ccc(Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is LMUCGBSWVPFNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-13-1-2-15(20-10-13)14(9-18)12-3-6-21(7-4-12)16(23)22-8-5-19-11-22/h1-2,5,8,10-11H,3-4,6-7H2.
What are the key properties of 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 327.77 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).