7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole

C15H12N2O3 — CID 71296730

IUPAC7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
SMILESCc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1
InChIInChI=1S/C15H12N2O3/c1-9-3-5-11(6-4-9)15-16-13-8-12(17(18)19)7-10(2)14(13)20-15/h3-8H,1-2H3
InChIKeyJGAVZDUXNZLBDX-UHFFFAOYSA-N
MW268.27 g/mol
LogP4.02
Rot. Bonds2

About 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole

7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole (PubChem CID 71296730) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
PubChem CID71296730
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
SMILESCc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1
InChIInChI=1S/C15H12N2O3/c1-9-3-5-11(6-4-9)15-16-13-8-12(17(18)19)7-10(2)14(13)20-15/h3-8H,1-2H3
InChIKeyJGAVZDUXNZLBDX-UHFFFAOYSA-N
XLogP4.02
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
5-Nitro-2-phenyl-1,3-benzoxazole
CID 759401
Benzoxazole, 2-(4-nitrophenyl)-
CID 70047
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
2-(2-Methylphenyl)-1,3-benzoxazol-5-amine
CID 644436
2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370177
3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040
6-Nitro-2-phenyl-1,3-benzoxazole
CID 3092936

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole (CID 71296730) is 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole is Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1.
What is the InChIKey of 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole?
The InChIKey is JGAVZDUXNZLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9-3-5-11(6-4-9)15-16-13-8-12(17(18)19)7-10(2)14(13)20-15/h3-8H,1-2H3.
What are the key properties of 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole?
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole has a molecular weight of 268.27 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 71296730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).