(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile

C9H5Cl2N — CID 22629710

IUPAC(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H5Cl2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6H/b2-1+
InChIKeyQWZPBEIRGTXIII-OWOJBTEDSA-N
MW198.05 g/mol
LogP3.53
Rot. Bonds1

About (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile

(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile (PubChem CID 22629710) has the molecular formula C9H5Cl2N and a molecular weight of 198.05 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
PubChem CID22629710
Molecular FormulaC9H5Cl2N
Molecular Weight198.05 g/mol
Exact Mass196.98
IUPAC Name(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H5Cl2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6H/b2-1+
InChIKeyQWZPBEIRGTXIII-OWOJBTEDSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile (CID 22629710) is (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile is N#C/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile?
The InChIKey is QWZPBEIRGTXIII-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5Cl2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6H/b2-1+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile?
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile has a molecular weight of 198.05 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 22629710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).