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

C14H12N2 — CID 11564718

IUPAC(Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCc1ccccc1/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C14H12N2/c1-11-5-2-3-7-14(11)12(10-15)9-13-6-4-8-16-13/h2-9,16H,1H3/b12-9+
InChIKeyZYJYLZMPWCEHQM-FMIVXFBMSA-N
MW208.26 g/mol
LogP3.39
Rot. Bonds2

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

(Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 11564718) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID11564718
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name(Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCc1ccccc1/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C14H12N2/c1-11-5-2-3-7-14(11)12(10-15)9-13-6-4-8-16-13/h2-9,16H,1H3/b12-9+
InChIKeyZYJYLZMPWCEHQM-FMIVXFBMSA-N
XLogP3.39
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.39
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-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 11564718) is (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is Cc1ccccc1/C(C#N)=C/c1ccc[nH]1.
What is the InChIKey of (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is ZYJYLZMPWCEHQM-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H12N2/c1-11-5-2-3-7-14(11)12(10-15)9-13-6-4-8-16-13/h2-9,16H,1H3/b12-9+.
What are the key properties of (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 208.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11564718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).