2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

C15H9N3O6 — CID 174503864

IUPAC2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=Nc2ccccc21
InChIInChI=1S/C15H9N3O6/c19-8-14-10-3-1-2-4-12(10)16-15(24-14)11-6-5-9(17(20)21)7-13(11)18(22)23/h1-8,14H
InChIKeyACLKSNZMOOJBEO-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.85
Rot. Bonds4

About 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174503864) has the molecular formula C15H9N3O6 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174503864
Molecular FormulaC15H9N3O6
Molecular Weight327.25 g/mol
Exact Mass327.05
IUPAC Name2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=Nc2ccccc21
InChIInChI=1S/C15H9N3O6/c19-8-14-10-3-1-2-4-12(10)16-15(24-14)11-6-5-9(17(20)21)7-13(11)18(22)23/h1-8,14H
InChIKeyACLKSNZMOOJBEO-UHFFFAOYSA-N
XLogP2.85
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503867
6-methyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503845
3-nitro-9H-fluorene-9-carbaldehyde
CID 54060160
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
2-(2,4-dinitrophenyl)pyridine-4-carboxylic acid
CID 175535252
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
CID 90765471
5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174413485
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (CID 174503864) is 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=Nc2ccccc21.
What is the InChIKey of 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is ACLKSNZMOOJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O6/c19-8-14-10-3-1-2-4-12(10)16-15(24-14)11-6-5-9(17(20)21)7-13(11)18(22)23/h1-8,14H.
What are the key properties of 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 327.25 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174503864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).