2-methyl-5-nitro-1,3-benzoxazole

C8H6N2O3 — CID 737587

IUPAC2-methyl-5-nitro-1,3-benzoxazole
SMILESCc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKeyUCZSXRHVXKAGFU-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.04
Rot. Bonds1

About 2-methyl-5-nitro-1,3-benzoxazole

2-methyl-5-nitro-1,3-benzoxazole (PubChem CID 737587) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-nitro-1,3-benzoxazole
PubChem CID737587
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name2-methyl-5-nitro-1,3-benzoxazole
SMILESCc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKeyUCZSXRHVXKAGFU-UHFFFAOYSA-N
XLogP2.04
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.04
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-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-nitro-1,3-benzoxazole (CID 737587) is 2-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-nitro-1,3-benzoxazole is Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is UCZSXRHVXKAGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3.
What are the key properties of 2-methyl-5-nitro-1,3-benzoxazole?
2-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 178.15 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 737587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).