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

C15H10N2O4 — CID 739624

IUPAC2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCc1ccc(-c2nc3ccccc3c(=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O4/c1-9-6-7-10(8-13(9)17(19)20)14-16-12-5-3-2-4-11(12)15(18)21-14/h2-8H,1H3
InChIKeyHPHFPUNOXDNDBD-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.07
Rot. Bonds2

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

2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 739624) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID739624
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Name2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCc1ccc(-c2nc3ccccc3c(=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O4/c1-9-6-7-10(8-13(9)17(19)20)14-16-12-5-3-2-4-11(12)15(18)21-14/h2-8H,1H3
InChIKeyHPHFPUNOXDNDBD-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 ≤ 500282.25
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one (CID 739624) is 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one is Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is HPHFPUNOXDNDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-9-6-7-10(8-13(9)17(19)20)14-16-12-5-3-2-4-11(12)15(18)21-14/h2-8H,1H3.
What are the key properties of 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one has a molecular weight of 282.25 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 2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 739624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).