(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile

C15H9Cl2N — CID 696997

IUPAC(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H9Cl2N/c16-14-5-1-3-11(8-14)7-13(10-18)12-4-2-6-15(17)9-12/h1-9H/b13-7-
InChIKeyJTVDFTRRTYDIIZ-QPEQYQDCSA-N
MW274.15 g/mol
LogP5.06
Rot. Bonds2

About (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile

(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile (PubChem CID 696997) has the molecular formula C15H9Cl2N and a molecular weight of 274.15 g/mol. Its IUPAC name is (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
PubChem CID696997
Molecular FormulaC15H9Cl2N
Molecular Weight274.15 g/mol
Exact Mass273.01
IUPAC Name(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H9Cl2N/c16-14-5-1-3-11(8-14)7-13(10-18)12-4-2-6-15(17)9-12/h1-9H/b13-7-
InChIKeyJTVDFTRRTYDIIZ-QPEQYQDCSA-N
XLogP5.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.15
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile
CID 20831746
3-(4-chlorophenyl)-2-(3-hydroxyphenyl)prop-2-enenitrile
CID 66746876
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 67152708
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 39373785

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile (CID 696997) is (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile is N#C/C(=C/c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile?
The InChIKey is JTVDFTRRTYDIIZ-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H9Cl2N/c16-14-5-1-3-11(8-14)7-13(10-18)12-4-2-6-15(17)9-12/h1-9H/b13-7-.
What are the key properties of (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile?
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile has a molecular weight of 274.15 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 696997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).