1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone

C23H20N2O4 — CID 163869671

IUPAC1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone
SMILESCc1ccccc1C(=O)CN1Cc2ccccc2OC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O4/c1-16-7-2-4-11-20(16)21(26)15-24-14-18-8-3-5-12-22(18)29-23(24)17-9-6-10-19(13-17)25(27)28/h2-13,23H,14-15H2,1H3
InChIKeyPJRKSNGTSNNIBE-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.68
Rot. Bonds5

About 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone

1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone (PubChem CID 163869671) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone
PubChem CID163869671
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone
SMILESCc1ccccc1C(=O)CN1Cc2ccccc2OC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O4/c1-16-7-2-4-11-20(16)21(26)15-24-14-18-8-3-5-12-22(18)29-23(24)17-9-6-10-19(13-17)25(27)28/h2-13,23H,14-15H2,1H3
InChIKeyPJRKSNGTSNNIBE-UHFFFAOYSA-N
XLogP4.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.68
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

3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
CID 72697892
(5S,10bR)-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574506
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7157971
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
(2R)-N'-(3-nitrobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 8867215
(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 23848160
1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine
CID 174784172
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
(5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003230

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone?
The IUPAC name of 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone (CID 163869671) is 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone is Cc1ccccc1C(=O)CN1Cc2ccccc2OC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone?
The InChIKey is PJRKSNGTSNNIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-16-7-2-4-11-20(16)21(26)15-24-14-18-8-3-5-12-22(18)29-23(24)17-9-6-10-19(13-17)25(27)28/h2-13,23H,14-15H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone?
1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone has a molecular weight of 388.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone is sourced from PubChem (CID 163869671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).