5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole

C14H10N2O3 — CID 869756

IUPAC5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C14H10N2O3/c1-9-2-7-13-12(8-9)15-14(19-13)10-3-5-11(6-4-10)16(17)18/h2-8H,1H3
InChIKeyOTMXSZCCSFYOKJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.71
Rot. Bonds2

About 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole

5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole (PubChem CID 869756) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole
PubChem CID869756
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C14H10N2O3/c1-9-2-7-13-12(8-9)15-14(19-13)10-3-5-11(6-4-10)16(17)18/h2-8H,1H3
InChIKeyOTMXSZCCSFYOKJ-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 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole (CID 869756) is 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole is Cc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole?
The InChIKey is OTMXSZCCSFYOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-9-2-7-13-12(8-9)15-14(19-13)10-3-5-11(6-4-10)16(17)18/h2-8H,1H3.
What are the key properties of 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole?
5-methyl-2-(4-nitrophenyl)-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 5-methyl-2-(4-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 869756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).