2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole

C15H12N2O5 — CID 888274

IUPAC2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1OC
InChIInChI=1S/C15H12N2O5/c1-20-13-5-3-9(7-14(13)21-2)15-16-11-8-10(17(18)19)4-6-12(11)22-15/h3-8H,1-2H3
InChIKeyCQNUGEZYJSZNAI-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.42
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole

2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole (PubChem CID 888274) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole
PubChem CID888274
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1OC
InChIInChI=1S/C15H12N2O5/c1-20-13-5-3-9(7-14(13)21-2)15-16-11-8-10(17(18)19)4-6-12(11)22-15/h3-8H,1-2H3
InChIKeyCQNUGEZYJSZNAI-UHFFFAOYSA-N
XLogP3.42
TPSA87.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole (CID 888274) is 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole is COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole?
The InChIKey is CQNUGEZYJSZNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-20-13-5-3-9(7-14(13)21-2)15-16-11-8-10(17(18)19)4-6-12(11)22-15/h3-8H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole?
2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole has a molecular weight of 300.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 888274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).