2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one

C15H10N2O5 — CID 46189780

IUPAC2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCOc1ccc([N+](=O)[O-])c(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C15H10N2O5/c1-21-9-6-7-13(17(19)20)11(8-9)14-16-12-5-3-2-4-10(12)15(18)22-14/h2-8H,1H3
InChIKeyUITHAHKPRYMADR-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.77
Rot. Bonds3

About 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one

2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 46189780) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID46189780
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCOc1ccc([N+](=O)[O-])c(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C15H10N2O5/c1-21-9-6-7-13(17(19)20)11(8-9)14-16-12-5-3-2-4-10(12)15(18)22-14/h2-8H,1H3
InChIKeyUITHAHKPRYMADR-UHFFFAOYSA-N
XLogP2.77
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400771
6-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400770
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 752378
2-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1036863
2-(2,4-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1366000
1-(3-methoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616068
4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
CID 14699120
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 1364333

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one (CID 46189780) is 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one is COc1ccc([N+](=O)[O-])c(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is UITHAHKPRYMADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-21-9-6-7-13(17(19)20)11(8-9)14-16-12-5-3-2-4-10(12)15(18)22-14/h2-8H,1H3.
What are the key properties of 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one?
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one has a molecular weight of 298.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 46189780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).