(2S)-3-azido-2-(2-methylphenyl)propanenitrile

C10H10N4 — CID 134968479

IUPAC(2S)-3-azido-2-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1[C@H](C#N)CN=[N+]=[N-]
InChIInChI=1S/C10H10N4/c1-8-4-2-3-5-10(8)9(6-11)7-13-14-12/h2-5,9H,7H2,1H3/t9-/m1/s1
InChIKeyWZCNWTIOGSYTCC-SECBINFHSA-N
MW186.22 g/mol
LogP2.91
Rot. Bonds3

About (2S)-3-azido-2-(2-methylphenyl)propanenitrile

(2S)-3-azido-2-(2-methylphenyl)propanenitrile (PubChem CID 134968479) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is (2S)-3-azido-2-(2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-azido-2-(2-methylphenyl)propanenitrile
PubChem CID134968479
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name(2S)-3-azido-2-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1[C@H](C#N)CN=[N+]=[N-]
InChIInChI=1S/C10H10N4/c1-8-4-2-3-5-10(8)9(6-11)7-13-14-12/h2-5,9H,7H2,1H3/t9-/m1/s1
InChIKeyWZCNWTIOGSYTCC-SECBINFHSA-N
XLogP2.91
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
(2S)-3-azido-2-(4-chlorophenyl)propanenitrile
CID 134956148
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile
CID 94735380
4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
CID 82139680
(2S)-3-methyl-2-(2-methylphenyl)butanenitrile
CID 92978892
2-methyl-3-[1-(2-methylphenyl)ethylamino]propanenitrile
CID 60647997
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
2-(2-methylphenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137348
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
CID 97030932

Frequently Asked Questions

What is the IUPAC name of (2S)-3-azido-2-(2-methylphenyl)propanenitrile?
The IUPAC name of (2S)-3-azido-2-(2-methylphenyl)propanenitrile (CID 134968479) is (2S)-3-azido-2-(2-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-3-azido-2-(2-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-3-azido-2-(2-methylphenyl)propanenitrile is Cc1ccccc1[C@H](C#N)CN=[N+]=[N-].
What is the InChIKey of (2S)-3-azido-2-(2-methylphenyl)propanenitrile?
The InChIKey is WZCNWTIOGSYTCC-SECBINFHSA-N. The full InChI is InChI=1S/C10H10N4/c1-8-4-2-3-5-10(8)9(6-11)7-13-14-12/h2-5,9H,7H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-3-azido-2-(2-methylphenyl)propanenitrile?
(2S)-3-azido-2-(2-methylphenyl)propanenitrile has a molecular weight of 186.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-azido-2-(2-methylphenyl)propanenitrile is sourced from PubChem (CID 134968479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).