2-[(1S)-1-aminoprop-2-enyl]benzonitrile

C10H10N2 — CID 131090476

IUPAC2-[(1S)-1-aminoprop-2-enyl]benzonitrile
SMILESC=C[C@H](N)c1ccccc1C#N
InChIInChI=1S/C10H10N2/c1-2-10(12)9-6-4-3-5-8(9)7-11/h2-6,10H,1,12H2/t10-/m0/s1
InChIKeyGNHAPPWJAMJSBT-JTQLQIEISA-N
MW158.20 g/mol
LogP1.74
Rot. Bonds2

About 2-[(1S)-1-aminoprop-2-enyl]benzonitrile

2-[(1S)-1-aminoprop-2-enyl]benzonitrile (PubChem CID 131090476) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-[(1S)-1-aminoprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-aminoprop-2-enyl]benzonitrile
PubChem CID131090476
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name2-[(1S)-1-aminoprop-2-enyl]benzonitrile
SMILESC=C[C@H](N)c1ccccc1C#N
InChIInChI=1S/C10H10N2/c1-2-10(12)9-6-4-3-5-8(9)7-11/h2-6,10H,1,12H2/t10-/m0/s1
InChIKeyGNHAPPWJAMJSBT-JTQLQIEISA-N
XLogP1.74
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171221589
2-(1-hydroxyprop-2-enyl)benzonitrile
CID 86092057
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
3-[(1R)-1-aminoprop-2-enyl]furan-2-carbonitrile
CID 130665425
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[2-(1-aminoprop-2-enyl)phenyl]acetonitrile
CID 55283390
2-[(1R)-1-aminoprop-2-enyl]-6-fluorobenzonitrile
CID 55274364
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-(difluoromethyl)benzonitrile
CID 57421356

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile?
The IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile (CID 131090476) is 2-[(1S)-1-aminoprop-2-enyl]benzonitrile.
What is the SMILES notation for 2-[(1S)-1-aminoprop-2-enyl]benzonitrile?
The canonical SMILES for 2-[(1S)-1-aminoprop-2-enyl]benzonitrile is C=C[C@H](N)c1ccccc1C#N.
What is the InChIKey of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile?
The InChIKey is GNHAPPWJAMJSBT-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10N2/c1-2-10(12)9-6-4-3-5-8(9)7-11/h2-6,10H,1,12H2/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile?
2-[(1S)-1-aminoprop-2-enyl]benzonitrile has a molecular weight of 158.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoprop-2-enyl]benzonitrile is sourced from PubChem (CID 131090476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).