4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one

C19H14N2O4 — CID 118721367

IUPAC4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2C=C(c3ccccc3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C19H14N2O4/c22-19-18-16(13-7-4-8-15(9-13)21(23)24)10-14(11-17(18)20-25-19)12-5-2-1-3-6-12/h1-9,11,16,18H,10H2
InChIKeyPKPAPTZUVVHERQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.69
Rot. Bonds3

About 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one

4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one (PubChem CID 118721367) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
PubChem CID118721367
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2C=C(c3ccccc3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C19H14N2O4/c22-19-18-16(13-7-4-8-15(9-13)21(23)24)10-14(11-17(18)20-25-19)12-5-2-1-3-6-12/h1-9,11,16,18H,10H2
InChIKeyPKPAPTZUVVHERQ-UHFFFAOYSA-N
XLogP3.69
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-nitrophenyl)-4-phenyl-3,6-dihydro-2H-pyran
CID 135015738
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-(3-nitrophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 174402699
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
2-(3-nitrophenyl)cyclopropane-1-sulfonyl chloride
CID 82368538
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The IUPAC name of 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one (CID 118721367) is 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one.
What is the SMILES notation for 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The canonical SMILES for 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one is O=C1ON=C2C=C(c3ccccc3)CC(c3cccc([N+](=O)[O-])c3)C12.
What is the InChIKey of 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The InChIKey is PKPAPTZUVVHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-19-18-16(13-7-4-8-15(9-13)21(23)24)10-14(11-17(18)20-25-19)12-5-2-1-3-6-12/h1-9,11,16,18H,10H2.
What are the key properties of 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one has a molecular weight of 334.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-6-phenyl-4,5-dihydro-3aH-2,1-benzoxazol-3-one is sourced from PubChem (CID 118721367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).