5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one

C15H10N2O5 — CID 19845663

IUPAC5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(Oc3ccc([N+](=O)[O-])cc3)oc(=O)c12
InChIInChI=1S/C15H10N2O5/c1-9-3-2-4-12-13(9)14(18)22-15(16-12)21-11-7-5-10(6-8-11)17(19)20/h2-8H,1H3
InChIKeyACBCVMIGAADCJM-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.20
Rot. Bonds3

About 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one

5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one (PubChem CID 19845663) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one
PubChem CID19845663
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(Oc3ccc([N+](=O)[O-])cc3)oc(=O)c12
InChIInChI=1S/C15H10N2O5/c1-9-3-2-4-12-13(9)14(18)22-15(16-12)21-11-7-5-10(6-8-11)17(19)20/h2-8H,1H3
InChIKeyACBCVMIGAADCJM-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

1-fluoro-3-methyl-2-(4-nitrophenoxy)benzene
CID 22137953
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346
3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 173164870
2-fluoro-6-(4-nitrophenoxy)pyridine
CID 21391501
5-methyl-2-(1,2-oxazol-5-yl)-3,1-benzoxazin-4-one
CID 2812521
2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
CID 2797579
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
(1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione
CID 169263768
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one?
The IUPAC name of 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one (CID 19845663) is 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one?
The canonical SMILES for 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one is Cc1cccc2nc(Oc3ccc([N+](=O)[O-])cc3)oc(=O)c12.
What is the InChIKey of 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one?
The InChIKey is ACBCVMIGAADCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-9-3-2-4-12-13(9)14(18)22-15(16-12)21-11-7-5-10(6-8-11)17(19)20/h2-8H,1H3.
What are the key properties of 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one?
5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one has a molecular weight of 298.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-nitrophenoxy)-3,1-benzoxazin-4-one is sourced from PubChem (CID 19845663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).