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

C10H7ClN2 — CID 139038288

IUPAC(2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile
SMILESCC1=N[C@@]1(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/t10-/m1/s1
InChIKeyZPSKQWZOGQYIAL-SNVBAGLBSA-N
MW190.63 g/mol
LogP2.53
Rot. Bonds1

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

(2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile (PubChem CID 139038288) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile
PubChem CID139038288
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile
SMILESCC1=N[C@@]1(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/t10-/m1/s1
InChIKeyZPSKQWZOGQYIAL-SNVBAGLBSA-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 (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile (CID 139038288) is (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile is CC1=N[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
The InChIKey is ZPSKQWZOGQYIAL-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile?
(2S)-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 (2S)-2-(4-chlorophenyl)-3-methylazirine-2-carbonitrile is sourced from PubChem (CID 139038288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).