2-(3-methylphenyl)-5-nitro-1,3-benzoxazole

C14H10N2O3 — CID 804363

IUPAC2-(3-methylphenyl)-5-nitro-1,3-benzoxazole
SMILESCc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C14H10N2O3/c1-9-3-2-4-10(7-9)14-15-12-8-11(16(17)18)5-6-13(12)19-14/h2-8H,1H3
InChIKeyYTIRRQOOPVMGTA-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.71
Rot. Bonds2

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

2-(3-methylphenyl)-5-nitro-1,3-benzoxazole (PubChem CID 804363) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-nitro-1,3-benzoxazole
PubChem CID804363
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name2-(3-methylphenyl)-5-nitro-1,3-benzoxazole
SMILESCc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C14H10N2O3/c1-9-3-2-4-10(7-9)14-15-12-8-11(16(17)18)5-6-13(12)19-14/h2-8H,1H3
InChIKeyYTIRRQOOPVMGTA-UHFFFAOYSA-N
XLogP3.71
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.71
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-methylphenyl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole (CID 804363) is 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole is Cc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole?
The InChIKey is YTIRRQOOPVMGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-9-3-2-4-10(7-9)14-15-12-8-11(16(17)18)5-6-13(12)19-14/h2-8H,1H3.
What are the key properties of 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole?
2-(3-methylphenyl)-5-nitro-1,3-benzoxazole has a molecular weight of 254.25 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 804363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).