(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile

C10H8N4 — CID 134995996

IUPAC(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)CN=[N+]=[N-]
InChIInChI=1S/C10H8N4/c11-7-10(8-13-14-12)6-9-4-2-1-3-5-9/h1-6H,8H2/b10-6-
InChIKeyCDPCALHJDLOMFY-POHAHGRESA-N
MW184.20 g/mol
LogP2.90
Rot. Bonds3

About (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile

(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile (PubChem CID 134995996) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile
PubChem CID134995996
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)CN=[N+]=[N-]
InChIInChI=1S/C10H8N4/c11-7-10(8-13-14-12)6-9-4-2-1-3-5-9/h1-6H,8H2/b10-6-
InChIKeyCDPCALHJDLOMFY-POHAHGRESA-N
XLogP2.90
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.90
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile (CID 134995996) is (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile is N#C/C(=C/c1ccccc1)CN=[N+]=[N-].
What is the InChIKey of (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile?
The InChIKey is CDPCALHJDLOMFY-POHAHGRESA-N. The full InChI is InChI=1S/C10H8N4/c11-7-10(8-13-14-12)6-9-4-2-1-3-5-9/h1-6H,8H2/b10-6-.
What are the key properties of (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile?
(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile has a molecular weight of 184.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(azidomethyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 134995996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).