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

C14H12N2 — CID 11694153

IUPAC(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCc1cccc(/C(C#N)=C/c2ccc[nH]2)c1
InChIInChI=1S/C14H12N2/c1-11-4-2-5-12(8-11)13(10-15)9-14-6-3-7-16-14/h2-9,16H,1H3/b13-9+
InChIKeyZOGSCAWWJWOZIE-UKTHLTGXSA-N
MW208.26 g/mol
LogP3.39
Rot. Bonds2

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

(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 11694153) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID11694153
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCc1cccc(/C(C#N)=C/c2ccc[nH]2)c1
InChIInChI=1S/C14H12N2/c1-11-4-2-5-12(8-11)13(10-15)9-14-6-3-7-16-14/h2-9,16H,1H3/b13-9+
InChIKeyZOGSCAWWJWOZIE-UKTHLTGXSA-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-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 11694153) is (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is Cc1cccc(/C(C#N)=C/c2ccc[nH]2)c1.
What is the InChIKey of (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is ZOGSCAWWJWOZIE-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H12N2/c1-11-4-2-5-12(8-11)13(10-15)9-14-6-3-7-16-14/h2-9,16H,1H3/b13-9+.
What are the key properties of (Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-(3-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-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11694153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).