2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole

C15H12N2O5 — CID 91684001

IUPAC2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
SMILESCOc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1OC
InChIInChI=1S/C15H12N2O5/c1-20-12-5-3-4-10(14(12)21-2)15-16-11-7-6-9(17(18)19)8-13(11)22-15/h3-8H,1-2H3
InChIKeyWPRSDUYEKFJFEV-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.42
Rot. Bonds4

About 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole

2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole (PubChem CID 91684001) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
PubChem CID91684001
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
SMILESCOc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1OC
InChIInChI=1S/C15H12N2O5/c1-20-12-5-3-4-10(14(12)21-2)15-16-11-7-6-9(17(18)19)8-13(11)22-15/h3-8H,1-2H3
InChIKeyWPRSDUYEKFJFEV-UHFFFAOYSA-N
XLogP3.42
TPSA87.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole 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

2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(2,3-dimethoxyphenyl)-5-phenyl-1,3-benzoxazole
CID 91684040
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
2-(6-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 63676176
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3595404
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole (CID 91684001) is 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole is COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole?
The InChIKey is WPRSDUYEKFJFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-20-12-5-3-4-10(14(12)21-2)15-16-11-7-6-9(17(18)19)8-13(11)22-15/h3-8H,1-2H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole?
2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole has a molecular weight of 300.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 91684001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).