3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one

C16H10N2O5 — CID 135473062

IUPAC3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O5/c19-14(10-5-7-11(8-6-10)18(21)22)9-13-16(20)23-15-4-2-1-3-12(15)17-13/h1-9,19H/b14-9-
InChIKeyMTCMNOVWMJSGKP-ZROIWOOFSA-N
MW310.27 g/mol
LogP3.15
Rot. Bonds3

About 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 135473062) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID135473062
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O5/c19-14(10-5-7-11(8-6-10)18(21)22)9-13-16(20)23-15-4-2-1-3-12(15)17-13/h1-9,19H/b14-9-
InChIKeyMTCMNOVWMJSGKP-ZROIWOOFSA-N
XLogP3.15
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-6-methyl-3-(2-oxo-2-phenylethylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403477
3-[(Z)-2-hydroxy-2-phenylethenyl]-2H-1,4-benzoxazin-2-one
CID 135419063
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
CID 135420902
(3E)-6-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135543153
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
3-(2-oxo-4-phenyl-3-buten-1-ylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135460374
(3E)-3-[2-(3-bromophenyl)-2-oxoethylidene]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135438829
(3E)-7-nitro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135478018
3-[2-Hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 388105
3-[2-Hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 388119
3-[2-(4-Fluorophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 709751
3-[2-(4-fluorophenyl)-2-oxoethylidene]-4H-benzo[e]1,4-oxazin-2-one
CID 135512925

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one (CID 135473062) is 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1/C=C(\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is MTCMNOVWMJSGKP-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-14(10-5-7-11(8-6-10)18(21)22)9-13-16(20)23-15-4-2-1-3-12(15)17-13/h1-9,19H/b14-9-.
What are the key properties of 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 310.27 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135473062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).