4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one

C18H16N2O4 — CID 74429195

IUPAC4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
SMILESCC1=NC(c2ccccc2)(C(C[N+](=O)[O-])c2ccccc2)OC1=O
InChIInChI=1S/C18H16N2O4/c1-13-17(21)24-18(19-13,15-10-6-3-7-11-15)16(12-20(22)23)14-8-4-2-5-9-14/h2-11,16H,12H2,1H3
InChIKeyLHUKPMKNZSPWSY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.92
Rot. Bonds5

About 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one

4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one (PubChem CID 74429195) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
PubChem CID74429195
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
SMILESCC1=NC(c2ccccc2)(C(C[N+](=O)[O-])c2ccccc2)OC1=O
InChIInChI=1S/C18H16N2O4/c1-13-17(21)24-18(19-13,15-10-6-3-7-11-15)16(12-20(22)23)14-8-4-2-5-9-14/h2-11,16H,12H2,1H3
InChIKeyLHUKPMKNZSPWSY-UHFFFAOYSA-N
XLogP2.92
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
(2-nitro-1-phenylethyl)benzene
CID 11521460
3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one
CID 78099388
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one
CID 132919048
(5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one
CID 102084496
(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
CID 46845392
(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
CID 102435889
(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 102084485
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
CID 101496048

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one (CID 74429195) is 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one is CC1=NC(c2ccccc2)(C(C[N+](=O)[O-])c2ccccc2)OC1=O.
What is the InChIKey of 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LHUKPMKNZSPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-13-17(21)24-18(19-13,15-10-6-3-7-11-15)16(12-20(22)23)14-8-4-2-5-9-14/h2-11,16H,12H2,1H3.
What are the key properties of 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one?
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 324.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 74429195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).