[(E)-4-nitro-3-phenylbut-1-enyl]benzene

C16H15NO2 — CID 101427318

IUPAC[(E)-4-nitro-3-phenylbut-1-enyl]benzene
SMILESO=[N+]([O-])CC(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2/c18-17(19)13-16(15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-12,16H,13H2/b12-11+
InChIKeySQWWTFQKYSRXJV-VAWYXSNFSA-N
MW253.30 g/mol
LogP3.76
Rot. Bonds5

About [(E)-4-nitro-3-phenylbut-1-enyl]benzene

[(E)-4-nitro-3-phenylbut-1-enyl]benzene (PubChem CID 101427318) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(E)-4-nitro-3-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4-nitro-3-phenylbut-1-enyl]benzene
PubChem CID101427318
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name[(E)-4-nitro-3-phenylbut-1-enyl]benzene
SMILESO=[N+]([O-])CC(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2/c18-17(19)13-16(15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-12,16H,13H2/b12-11+
InChIKeySQWWTFQKYSRXJV-VAWYXSNFSA-N
XLogP3.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-nitro-3-phenylbut-1-enyl]benzene?
The IUPAC name of [(E)-4-nitro-3-phenylbut-1-enyl]benzene (CID 101427318) is [(E)-4-nitro-3-phenylbut-1-enyl]benzene.
What is the SMILES notation for [(E)-4-nitro-3-phenylbut-1-enyl]benzene?
The canonical SMILES for [(E)-4-nitro-3-phenylbut-1-enyl]benzene is O=[N+]([O-])CC(/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-4-nitro-3-phenylbut-1-enyl]benzene?
The InChIKey is SQWWTFQKYSRXJV-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H15NO2/c18-17(19)13-16(15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-12,16H,13H2/b12-11+.
What are the key properties of [(E)-4-nitro-3-phenylbut-1-enyl]benzene?
[(E)-4-nitro-3-phenylbut-1-enyl]benzene has a molecular weight of 253.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-nitro-3-phenylbut-1-enyl]benzene is sourced from PubChem (CID 101427318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).