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

C19H14N2O5 — CID 137169175

IUPAC6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C19H14N2O5/c22-15-6-4-11(5-7-15)13-9-16(18-17(10-13)20-26-19(18)23)12-2-1-3-14(8-12)21(24)25/h1-8,10,16,18,22H,9H2
InChIKeyAHMPTAFNHKBHQV-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.40
Rot. Bonds3

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

6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one (PubChem CID 137169175) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
PubChem CID137169175
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C19H14N2O5/c22-15-6-4-11(5-7-15)13-9-16(18-17(10-13)20-26-19(18)23)12-2-1-3-14(8-12)21(24)25/h1-8,10,16,18,22H,9H2
InChIKeyAHMPTAFNHKBHQV-UHFFFAOYSA-N
XLogP3.40
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2-Hydroxyphenyl)methylene]-3-(4-nitrophenyl)isoxazol-5-one
CID 687156
4-[(4-Hydroxyphenyl)methylene]-3-(3-nitrophenyl)isoxazol-5-one
CID 135472776
4,4-Bis-(4-hydroxy-3-nitrophenyl)-valeric acid
CID 3836240
3-(4-Hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid
CID 3008363
Ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 118721360
6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
CID 118721368
6-(4-Hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
CID 137169174
3-(3-nitrophenyl)-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2H-isoxazol-5-one
CID 4460648
2-(4-Fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720714
4-(4-hydroxybenzylidene)-3-(4-nitrophenyl)-5(4H)-isoxazolone
CID 882332
(4Z)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
CID 882333
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 3-nitrobenzoate
CID 135679303

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The IUPAC name of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one (CID 137169175) is 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one is O=C1ON=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12.
What is the InChIKey of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The InChIKey is AHMPTAFNHKBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c22-15-6-4-11(5-7-15)13-9-16(18-17(10-13)20-26-19(18)23)12-2-1-3-14(8-12)21(24)25/h1-8,10,16,18,22H,9H2.
What are the key properties of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one has a molecular weight of 350.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one is sourced from PubChem (CID 137169175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).