2-(4-chloro-2-deuteriophenyl)acetonitrile

C8H6ClN — CID 176549515

IUPAC2-(4-chloro-2-deuteriophenyl)acetonitrile
SMILES[2H]c1cc(Cl)ccc1CC#N
InChIInChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2/i1D
InChIKeyIVYMIRMKXZAHRV-MICDWDOJSA-N
MW152.60 g/mol
LogP2.41
Rot. Bonds1

About 2-(4-chloro-2-deuteriophenyl)acetonitrile

2-(4-chloro-2-deuteriophenyl)acetonitrile (PubChem CID 176549515) has the molecular formula C8H6ClN and a molecular weight of 152.60 g/mol. Its IUPAC name is 2-(4-chloro-2-deuteriophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-deuteriophenyl)acetonitrile
PubChem CID176549515
Molecular FormulaC8H6ClN
Molecular Weight152.60 g/mol
Exact Mass152.03
IUPAC Name2-(4-chloro-2-deuteriophenyl)acetonitrile
SMILES[2H]c1cc(Cl)ccc1CC#N
InChIInChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2/i1D
InChIKeyIVYMIRMKXZAHRV-MICDWDOJSA-N
XLogP2.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-deuteriophenyl)acetonitrile?
The IUPAC name of 2-(4-chloro-2-deuteriophenyl)acetonitrile (CID 176549515) is 2-(4-chloro-2-deuteriophenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-2-deuteriophenyl)acetonitrile?
The canonical SMILES for 2-(4-chloro-2-deuteriophenyl)acetonitrile is [2H]c1cc(Cl)ccc1CC#N.
What is the InChIKey of 2-(4-chloro-2-deuteriophenyl)acetonitrile?
The InChIKey is IVYMIRMKXZAHRV-MICDWDOJSA-N. The full InChI is InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2/i1D.
What are the key properties of 2-(4-chloro-2-deuteriophenyl)acetonitrile?
2-(4-chloro-2-deuteriophenyl)acetonitrile has a molecular weight of 152.60 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-deuteriophenyl)acetonitrile is sourced from PubChem (CID 176549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).