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

C15H11ClN2O3 — CID 91674261

IUPAC2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-8-5-10(3-4-12(8)16)15-17-13-7-11(18(19)20)6-9(2)14(13)21-15/h3-7H,1-2H3
InChIKeyVTTGVBFNISCQIT-UHFFFAOYSA-N
MW302.72 g/mol
LogP4.67
Rot. Bonds2

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

2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 91674261) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID91674261
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-8-5-10(3-4-12(8)16)15-17-13-7-11(18(19)20)6-9(2)14(13)21-15/h3-7H,1-2H3
InChIKeyVTTGVBFNISCQIT-UHFFFAOYSA-N
XLogP4.67
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 54.67
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

2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910864
2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91673835
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
2-chloro-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzenesulfonamide
CID 9499853
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674975
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
CID 3677894
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 91674261) is 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is VTTGVBFNISCQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-8-5-10(3-4-12(8)16)15-17-13-7-11(18(19)20)6-9(2)14(13)21-15/h3-7H,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 302.72 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 91674261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).