1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene

C16H15NO3 — CID 54757992

IUPAC1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene
SMILESC=CCc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15NO3/c1-3-5-12-8-9-16(20-2)15(10-12)13-6-4-7-14(11-13)17(18)19/h3-4,6-11H,1,5H2,2H3
InChIKeyKGYGEVLJIYJHOQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP4.00
Rot. Bonds5

About 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene

1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene (PubChem CID 54757992) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene.

Molecular Properties

Compound Name1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene
PubChem CID54757992
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene
SMILESC=CCc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15NO3/c1-3-5-12-8-9-16(20-2)15(10-12)13-6-4-7-14(11-13)17(18)19/h3-4,6-11H,1,5H2,2H3
InChIKeyKGYGEVLJIYJHOQ-UHFFFAOYSA-N
XLogP4.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene 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 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene?
The IUPAC name of 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene (CID 54757992) is 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene.
What is the SMILES notation for 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene?
The canonical SMILES for 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene is C=CCc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene?
The InChIKey is KGYGEVLJIYJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-3-5-12-8-9-16(20-2)15(10-12)13-6-4-7-14(11-13)17(18)19/h3-4,6-11H,1,5H2,2H3.
What are the key properties of 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene?
1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene has a molecular weight of 269.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(3-nitrophenyl)-4-prop-2-enylbenzene is sourced from PubChem (CID 54757992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).