(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile

C13H9N3 — CID 89036790

IUPAC(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile
SMILESC/C(C#N)=C(/c1ccccc1)C(C#N)C#N
InChIInChI=1S/C13H9N3/c1-10(7-14)13(12(8-15)9-16)11-5-3-2-4-6-11/h2-6,12H,1H3/b13-10+
InChIKeyBDIKYKRBOLZHMN-JLHYYAGUSA-N
MW207.24 g/mol
LogP2.65
Rot. Bonds2

About (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile

(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile (PubChem CID 89036790) has the molecular formula C13H9N3 and a molecular weight of 207.24 g/mol. Its IUPAC name is (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile
PubChem CID89036790
Molecular FormulaC13H9N3
Molecular Weight207.24 g/mol
Exact Mass207.08
IUPAC Name(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile
SMILESC/C(C#N)=C(/c1ccccc1)C(C#N)C#N
InChIInChI=1S/C13H9N3/c1-10(7-14)13(12(8-15)9-16)11-5-3-2-4-6-11/h2-6,12H,1H3/b13-10+
InChIKeyBDIKYKRBOLZHMN-JLHYYAGUSA-N
XLogP2.65
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
(2Z,4E)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienenitrile
CID 135010938
(Z)-3,4-diphenylhex-3-ene-2,5-diol
CID 11346209
sodium;benzonitrile;ethane
CID 174741528
acetonitrile;1-phenylethanone
CID 67822280
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
(E)-2-phenyl-3-(propylamino)but-2-enenitrile
CID 56652832
(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile
CID 154933396
2-ethenyl-3-phenylbut-2-enenitrile
CID 91598563
(1Z)-N-[(Z)-[chloro(phenyl)methylidene]amino]ethanimidoyl cyanide
CID 135051948
3-anilino-2-phenylbut-2-enenitrile
CID 134837967

Frequently Asked Questions

What is the IUPAC name of (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile (CID 89036790) is (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile is C/C(C#N)=C(/c1ccccc1)C(C#N)C#N.
What is the InChIKey of (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile?
The InChIKey is BDIKYKRBOLZHMN-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H9N3/c1-10(7-14)13(12(8-15)9-16)11-5-3-2-4-6-11/h2-6,12H,1H3/b13-10+.
What are the key properties of (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile?
(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile has a molecular weight of 207.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 89036790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).