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

C17H12N2O4 — CID 2904571

IUPAC4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
SMILESCc1ccccc1-c1cc(=O)oc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H12N2O4/c1-11-5-2-3-8-14(11)15-10-16(20)23-17(18-15)12-6-4-7-13(9-12)19(21)22/h2-10H,1H3
InChIKeyXAWRZMYBQFHEMH-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.59
Rot. Bonds3

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

4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one (PubChem CID 2904571) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
PubChem CID2904571
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
SMILESCc1ccccc1-c1cc(=O)oc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H12N2O4/c1-11-5-2-3-8-14(11)15-10-16(20)23-17(18-15)12-6-4-7-13(9-12)19(21)22/h2-10H,1H3
InChIKeyXAWRZMYBQFHEMH-UHFFFAOYSA-N
XLogP3.59
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.59
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

8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
CID 728392
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
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-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
CID 25147932
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
CID 177345342
2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
CID 1345437
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 14401275

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one?
The IUPAC name of 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one (CID 2904571) is 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one.
What is the SMILES notation for 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one?
The canonical SMILES for 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one is Cc1ccccc1-c1cc(=O)oc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one?
The InChIKey is XAWRZMYBQFHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-11-5-2-3-8-14(11)15-10-16(20)23-17(18-15)12-6-4-7-13(9-12)19(21)22/h2-10H,1H3.
What are the key properties of 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one?
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one has a molecular weight of 308.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one is sourced from PubChem (CID 2904571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).