2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile

C10H7ClN2 — CID 135005366

IUPAC2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile
SMILESCC1=NC1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2/c1-7-10(6-12,13-7)8-2-4-9(11)5-3-8/h2-5H,1H3
InChIKeyZPSKQWZOGQYIAL-UHFFFAOYSA-N
MW190.63 g/mol
LogP2.53
Rot. Bonds1

About 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile

2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile (PubChem CID 135005366) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile
PubChem CID135005366
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile
SMILESCC1=NC1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2/c1-7-10(6-12,13-7)8-2-4-9(11)5-3-8/h2-5H,1H3
InChIKeyZPSKQWZOGQYIAL-UHFFFAOYSA-N
XLogP2.53
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile (CID 135005366) is 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile is CC1=NC1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
The InChIKey is ZPSKQWZOGQYIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c1-7-10(6-12,13-7)8-2-4-9(11)5-3-8/h2-5H,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile has a molecular weight of 190.63 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile is sourced from PubChem (CID 135005366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).