3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one

C16H13NO4 — CID 85439668

IUPAC3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=C(C(=O)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-21-14-9-7-12(8-10-14)11-15(17(19)20)16(18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyGXXPNVQQWUWLOW-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.20
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one

3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one (PubChem CID 85439668) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
PubChem CID85439668
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=C(C(=O)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-21-14-9-7-12(8-10-14)11-15(17(19)20)16(18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyGXXPNVQQWUWLOW-UHFFFAOYSA-N
XLogP3.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one (CID 85439668) is 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one is COc1ccc(C=C(C(=O)c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one?
The InChIKey is GXXPNVQQWUWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-14-9-7-12(8-10-14)11-15(17(19)20)16(18)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one?
3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one has a molecular weight of 283.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one is sourced from PubChem (CID 85439668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).