6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

C16H12N2O4 — CID 174503845

IUPAC6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C16H12N2O4/c1-10-2-7-14-13(8-10)15(9-19)22-16(17-14)11-3-5-12(6-4-11)18(20)21/h2-9,15H,1H3
InChIKeyUXQLFKBPJUDTQQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.25
Rot. Bonds3

About 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174503845) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174503845
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C16H12N2O4/c1-10-2-7-14-13(8-10)15(9-19)22-16(17-14)11-3-5-12(6-4-11)18(20)21/h2-9,15H,1H3
InChIKeyUXQLFKBPJUDTQQ-UHFFFAOYSA-N
XLogP3.25
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174489602
7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503867
2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503864
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174413485
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
4-methylphenol;4-nitrophenol
CID 68529378
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (CID 174503845) is 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)OC(c1ccc([N+](=O)[O-])cc1)=N2.
What is the InChIKey of 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is UXQLFKBPJUDTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-10-2-7-14-13(8-10)15(9-19)22-16(17-14)11-3-5-12(6-4-11)18(20)21/h2-9,15H,1H3.
What are the key properties of 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 296.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174503845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).