(Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C13H9ClN2 — CID 6074183

IUPAC(Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2/c14-12-5-3-10(4-6-12)11(9-15)8-13-2-1-7-16-13/h1-8,16H/b11-8+
InChIKeyRXJQQYZCJZSLSB-DHZHZOJOSA-N
MW228.68 g/mol
LogP3.73
Rot. Bonds2

About (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 6074183) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID6074183
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name(Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2/c14-12-5-3-10(4-6-12)11(9-15)8-13-2-1-7-16-13/h1-8,16H/b11-8+
InChIKeyRXJQQYZCJZSLSB-DHZHZOJOSA-N
XLogP3.73
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 6074183) is (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is RXJQQYZCJZSLSB-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H9ClN2/c14-12-5-3-10(4-6-12)11(9-15)8-13-2-1-7-16-13/h1-8,16H/b11-8+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 228.68 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6074183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).