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

C15H9Cl2N — CID 166114490

IUPAC3,3-bis(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC=C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C15H9Cl2N/c16-14-7-3-1-5-12(14)11(9-10-18)13-6-2-4-8-15(13)17/h1-9H
InChIKeyPTTUYPNRCVBXHT-UHFFFAOYSA-N
MW274.15 g/mol
LogP4.95
Rot. Bonds2

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

3,3-bis(2-chlorophenyl)prop-2-enenitrile (PubChem CID 166114490) has the molecular formula C15H9Cl2N and a molecular weight of 274.15 g/mol. Its IUPAC name is 3,3-bis(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(2-chlorophenyl)prop-2-enenitrile
PubChem CID166114490
Molecular FormulaC15H9Cl2N
Molecular Weight274.15 g/mol
Exact Mass273.01
IUPAC Name3,3-bis(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC=C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C15H9Cl2N/c16-14-7-3-1-5-12(14)11(9-10-18)13-6-2-4-8-15(13)17/h1-9H
InChIKeyPTTUYPNRCVBXHT-UHFFFAOYSA-N
XLogP4.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 54.95
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 3,3-bis(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3,3-bis(2-chlorophenyl)prop-2-enenitrile (CID 166114490) is 3,3-bis(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3,3-bis(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3,3-bis(2-chlorophenyl)prop-2-enenitrile is N#CC=C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 3,3-bis(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is PTTUYPNRCVBXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N/c16-14-7-3-1-5-12(14)11(9-10-18)13-6-2-4-8-15(13)17/h1-9H.
What are the key properties of 3,3-bis(2-chlorophenyl)prop-2-enenitrile?
3,3-bis(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 274.15 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 166114490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).