2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile

C16H10Cl2N2 — CID 142863757

IUPAC2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile
SMILESN#CC(Cl)c1ccc(-c2ccc(C(Cl)C#N)cc2)cc1
InChIInChI=1S/C16H10Cl2N2/c17-15(9-19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(18)10-20/h1-8,15-16H
InChIKeyVLILTZWKNFLYDS-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.96
Rot. Bonds3

About 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile

2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile (PubChem CID 142863757) has the molecular formula C16H10Cl2N2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile
PubChem CID142863757
Molecular FormulaC16H10Cl2N2
Molecular Weight301.18 g/mol
Exact Mass300.02
IUPAC Name2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile
SMILESN#CC(Cl)c1ccc(-c2ccc(C(Cl)C#N)cc2)cc1
InChIInChI=1S/C16H10Cl2N2/c17-15(9-19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(18)10-20/h1-8,15-16H
InChIKeyVLILTZWKNFLYDS-UHFFFAOYSA-N
XLogP4.96
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile?
The IUPAC name of 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile (CID 142863757) is 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile is N#CC(Cl)c1ccc(-c2ccc(C(Cl)C#N)cc2)cc1.
What is the InChIKey of 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile?
The InChIKey is VLILTZWKNFLYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2/c17-15(9-19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(18)10-20/h1-8,15-16H.
What are the key properties of 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile?
2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile has a molecular weight of 301.18 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile is sourced from PubChem (CID 142863757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).