6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole

C15H12N2O3 — CID 53418830

IUPAC6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole
SMILESCc1ccc2nc(Cc3ccccc3[N+](=O)[O-])oc2c1
InChIInChI=1S/C15H12N2O3/c1-10-6-7-12-14(8-10)20-15(16-12)9-11-4-2-3-5-13(11)17(18)19/h2-8H,9H2,1H3
InChIKeySQKPCHNTSOXGGX-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.64
Rot. Bonds3

About 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole

6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole (PubChem CID 53418830) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole
PubChem CID53418830
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole
SMILESCc1ccc2nc(Cc3ccccc3[N+](=O)[O-])oc2c1
InChIInChI=1S/C15H12N2O3/c1-10-6-7-12-14(8-10)20-15(16-12)9-11-4-2-3-5-13(11)17(18)19/h2-8H,9H2,1H3
InChIKeySQKPCHNTSOXGGX-UHFFFAOYSA-N
XLogP3.64
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.64
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 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole?
The IUPAC name of 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole (CID 53418830) is 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole?
The canonical SMILES for 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole is Cc1ccc2nc(Cc3ccccc3[N+](=O)[O-])oc2c1.
What is the InChIKey of 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole?
The InChIKey is SQKPCHNTSOXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10-6-7-12-14(8-10)20-15(16-12)9-11-4-2-3-5-13(11)17(18)19/h2-8H,9H2,1H3.
What are the key properties of 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole?
6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole has a molecular weight of 268.27 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 53418830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).