2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one

C17H11BrN2O4 — CID 1345437

IUPAC2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
SMILESCc1ccc(-c2cc(=O)oc(-c3ccc(Br)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O4/c1-10-2-3-12(8-15(10)20(22)23)14-9-16(21)24-17(19-14)11-4-6-13(18)7-5-11/h2-9H,1H3
InChIKeyWSAYBXLJYIYJCN-UHFFFAOYSA-N
MW387.19 g/mol
LogP4.35
Rot. Bonds3

About 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one

2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one (PubChem CID 1345437) has the molecular formula C17H11BrN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
PubChem CID1345437
Molecular FormulaC17H11BrN2O4
Molecular Weight387.19 g/mol
Exact Mass385.99
IUPAC Name2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
SMILESCc1ccc(-c2cc(=O)oc(-c3ccc(Br)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O4/c1-10-2-3-12(8-15(10)20(22)23)14-9-16(21)24-17(19-14)11-4-6-13(18)7-5-11/h2-9H,1H3
InChIKeyWSAYBXLJYIYJCN-UHFFFAOYSA-N
XLogP4.35
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 54.35
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

2-(4-bromophenyl)-4-(3-methylphenyl)-1,3-oxazin-6-one
CID 132608145
4-(4-bromophenyl)-2-methyl-1,3-oxazin-6-one
CID 132519837
2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one
CID 1419181
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 2974348
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 82337729
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one?
The IUPAC name of 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one (CID 1345437) is 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one is Cc1ccc(-c2cc(=O)oc(-c3ccc(Br)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one?
The InChIKey is WSAYBXLJYIYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4/c1-10-2-3-12(8-15(10)20(22)23)14-9-16(21)24-17(19-14)11-4-6-13(18)7-5-11/h2-9H,1H3.
What are the key properties of 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one?
2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one has a molecular weight of 387.19 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one is sourced from PubChem (CID 1345437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).