(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile

C13H13ClN2 — CID 70576080

IUPAC(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile
SMILESCN1CCC/C1=C(/C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2/c1-16-8-2-3-13(16)12(9-15)10-4-6-11(14)7-5-10/h4-7H,2-3,8H2,1H3/b13-12+
InChIKeyHAOPIERKSRONPQ-OUKQBFOZSA-N
MW232.71 g/mol
LogP3.30
Rot. Bonds1

About (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile

(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile (PubChem CID 70576080) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile
PubChem CID70576080
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile
SMILESCN1CCC/C1=C(/C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2/c1-16-8-2-3-13(16)12(9-15)10-4-6-11(14)7-5-10/h4-7H,2-3,8H2,1H3/b13-12+
InChIKeyHAOPIERKSRONPQ-OUKQBFOZSA-N
XLogP3.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile (CID 70576080) is (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile is CN1CCC/C1=C(/C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile?
The InChIKey is HAOPIERKSRONPQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-16-8-2-3-13(16)12(9-15)10-4-6-11(14)7-5-10/h4-7H,2-3,8H2,1H3/b13-12+.
What are the key properties of (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile?
(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile has a molecular weight of 232.71 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile is sourced from PubChem (CID 70576080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).