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

C15H11BrN2O3 — CID 91674975

IUPAC2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1c(Br)cccc1-c1nc2cc([N+](=O)[O-])cc(C)c2o1
InChIInChI=1S/C15H11BrN2O3/c1-8-6-10(18(19)20)7-13-14(8)21-15(17-13)11-4-3-5-12(16)9(11)2/h3-7H,1-2H3
InChIKeyKCJHZZUDSYZKKI-UHFFFAOYSA-N
MW347.17 g/mol
LogP4.78
Rot. Bonds2

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

2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 91674975) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID91674975
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1c(Br)cccc1-c1nc2cc([N+](=O)[O-])cc(C)c2o1
InChIInChI=1S/C15H11BrN2O3/c1-8-6-10(18(19)20)7-13-14(8)21-15(17-13)11-4-3-5-12(16)9(11)2/h3-7H,1-2H3
InChIKeyKCJHZZUDSYZKKI-UHFFFAOYSA-N
XLogP4.78
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 91674975) is 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1c(Br)cccc1-c1nc2cc([N+](=O)[O-])cc(C)c2o1.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is KCJHZZUDSYZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-8-6-10(18(19)20)7-13-14(8)21-15(17-13)11-4-3-5-12(16)9(11)2/h3-7H,1-2H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 347.17 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 91674975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).