(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron

C9H7ClN+ — CID 174388548

IUPAC(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
SMILESN#C/C=C/c1ccccc1Cl.[H+]
InChIInChI=1S/C9H6ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/p+1/b5-3+
InChIKeyPWWUUGALKZGDSD-HWKANZROSA-O
MW164.61 g/mol
LogP2.99
Rot. Bonds1

About (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron

(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron (PubChem CID 174388548) has the molecular formula C9H7ClN+ and a molecular weight of 164.61 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
PubChem CID174388548
Molecular FormulaC9H7ClN+
Molecular Weight164.61 g/mol
Exact Mass164.03
IUPAC Name(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
SMILESN#C/C=C/c1ccccc1Cl.[H+]
InChIInChI=1S/C9H6ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/p+1/b5-3+
InChIKeyPWWUUGALKZGDSD-HWKANZROSA-O
XLogP2.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661928
3-(2-iodophenyl)prop-2-enenitrile
CID 5013093
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
3-(2-chloro-6-formylphenyl)prop-2-enenitrile
CID 169483362
1-chloro-2-[(1E,3E,5E)-6-(2-chlorophenyl)hexa-1,3,5-trienyl]benzene
CID 59205815
2-(2-chlorophenyl)ethenamine
CID 154223845
2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile
CID 139082154
1-chloro-2-(2-phosphorosoethenyl)benzene
CID 175046650
3-(2-ethylphenyl)prop-2-enenitrile
CID 76943440
1-chloro-2-[(E)-prop-1-enyl]benzene;ethane
CID 144702462

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron?
The IUPAC name of (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron (CID 174388548) is (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron.
What is the SMILES notation for (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron?
The canonical SMILES for (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron is N#C/C=C/c1ccccc1Cl.[H+].
What is the InChIKey of (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron?
The InChIKey is PWWUUGALKZGDSD-HWKANZROSA-O. The full InChI is InChI=1S/C9H6ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/p+1/b5-3+.
What are the key properties of (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron?
(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron has a molecular weight of 164.61 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron is sourced from PubChem (CID 174388548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).