3-(nitromethyl)-3-phenyl-2-benzofuran-1-one

C15H11NO4 — CID 177465354

IUPAC3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
SMILESO=C1OC(C[N+](=O)[O-])(c2ccccc2)c2ccccc21
InChIInChI=1S/C15H11NO4/c17-14-12-8-4-5-9-13(12)15(20-14,10-16(18)19)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVTJZHDUODFVJFI-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.38
Rot. Bonds3

About 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one

3-(nitromethyl)-3-phenyl-2-benzofuran-1-one (PubChem CID 177465354) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
PubChem CID177465354
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
SMILESO=C1OC(C[N+](=O)[O-])(c2ccccc2)c2ccccc21
InChIInChI=1S/C15H11NO4/c17-14-12-8-4-5-9-13(12)15(20-14,10-16(18)19)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVTJZHDUODFVJFI-UHFFFAOYSA-N
XLogP2.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-aminoethyl)-3-phenyl-2-benzofuran-1-one
CID 24971517
3,3-dinitro-2-benzofuran-1-one
CID 174737679
N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide
CID 155935374
3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one
CID 132514689
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one
CID 7746268
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
CID 174889840
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
3-chloro-3-iodo-2-benzofuran-1-one
CID 121481458
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
prop-2-enyl 3-oxo-1-phenyl-2-benzofuran-1-carboxylate
CID 102266534

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one?
The IUPAC name of 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one (CID 177465354) is 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one.
What is the SMILES notation for 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one?
The canonical SMILES for 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one is O=C1OC(C[N+](=O)[O-])(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one?
The InChIKey is VTJZHDUODFVJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-14-12-8-4-5-9-13(12)15(20-14,10-16(18)19)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one?
3-(nitromethyl)-3-phenyl-2-benzofuran-1-one has a molecular weight of 269.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)-3-phenyl-2-benzofuran-1-one is sourced from PubChem (CID 177465354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).