2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile

C18H18ClN4O+ — CID 166108290

IUPAC2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESC[n+]1ccn(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C18H18ClN4O/c1-21-9-10-23(13-21)18(24)22-7-5-14(6-8-22)17(12-20)15-3-2-4-16(19)11-15/h2-4,9-11,13H,5-8H2,1H3/q+1
InChIKeyPWRKSWWQTPMYTJ-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.01
Rot. Bonds1

About 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile

2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108290) has the molecular formula C18H18ClN4O+ and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108290
Molecular FormulaC18H18ClN4O+
Molecular Weight341.82 g/mol
Exact Mass341.12
IUPAC Name2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESC[n+]1ccn(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C18H18ClN4O/c1-21-9-10-23(13-21)18(24)22-7-5-14(6-8-22)17(12-20)15-3-2-4-16(19)11-15/h2-4,9-11,13H,5-8H2,1H3/q+1
InChIKeyPWRKSWWQTPMYTJ-UHFFFAOYSA-N
XLogP3.01
TPSA52.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 166108409
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
prop-1-en-2-yl 4-[(4-bromophenyl)-cyanomethylidene]piperidine-1-carboxylate
CID 89359531
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
(3-chlorophenyl)-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112535736
3-bicyclo[3.1.0]hexanyl-(3-chlorophenyl)methanone
CID 114964124
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile
CID 117063466

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108290) is 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile is C[n+]1ccn(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is PWRKSWWQTPMYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN4O/c1-21-9-10-23(13-21)18(24)22-7-5-14(6-8-22)17(12-20)15-3-2-4-16(19)11-15/h2-4,9-11,13H,5-8H2,1H3/q+1.
What are the key properties of 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 341.82 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).