8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one

C15H10N2O4 — CID 728392

IUPAC8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCc1cccc2c(=O)oc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C15H10N2O4/c1-9-4-2-7-12-13(9)16-14(21-15(12)18)10-5-3-6-11(8-10)17(19)20/h2-8H,1H3
InChIKeyXXNMMBXJUQVVOM-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.07
Rot. Bonds2

About 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one

8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 728392) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID728392
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCc1cccc2c(=O)oc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C15H10N2O4/c1-9-4-2-7-12-13(9)16-14(21-15(12)18)10-5-3-6-11(8-10)17(19)20/h2-8H,1H3
InChIKeyXXNMMBXJUQVVOM-UHFFFAOYSA-N
XLogP3.07
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
CID 25147932
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
7-chloro-2-(3-nitrophenyl)-[1,3]oxazolo[5,4-d]pyrimidine;methanamine
CID 158563316
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680369
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(2-methoxyphenyl)-8-methyl-3,1-benzoxazin-4-one
CID 11149809
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 14401275
5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
CID 177345342

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one (CID 728392) is 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one is Cc1cccc2c(=O)oc(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is XXNMMBXJUQVVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-9-4-2-7-12-13(9)16-14(21-15(12)18)10-5-3-6-11(8-10)17(19)20/h2-8H,1H3.
What are the key properties of 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one has a molecular weight of 282.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 728392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).