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

C13H10N2 — CID 11506618

IUPAC(Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C13H10N2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-9,15H/b12-9+
InChIKeyYUSXTIMBFYGITE-FMIVXFBMSA-N
MW194.24 g/mol
LogP3.08
Rot. Bonds2

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

(Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 11506618) has the molecular formula C13H10N2 and a molecular weight of 194.24 g/mol. Its IUPAC name is (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID11506618
Molecular FormulaC13H10N2
Molecular Weight194.24 g/mol
Exact Mass194.08
IUPAC Name(Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C13H10N2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-9,15H/b12-9+
InChIKeyYUSXTIMBFYGITE-FMIVXFBMSA-N
XLogP3.08
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 53.08
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-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 11506618) is (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc[nH]1)c1ccccc1.
What is the InChIKey of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is YUSXTIMBFYGITE-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H10N2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-9,15H/b12-9+.
What are the key properties of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 194.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11506618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).