6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide

C11H11N3O4 — CID 1473797

IUPAC6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide
SMILESCC(C)NC(=O)c1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H11N3O4/c1-6(2)12-11(15)10-8-4-3-7(14(16)17)5-9(8)18-13-10/h3-6H,1-2H3,(H,12,15)
InChIKeyNTUDNLUTHZWQHO-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.87
Rot. Bonds3

About 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide

6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide (PubChem CID 1473797) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide
PubChem CID1473797
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide
SMILESCC(C)NC(=O)c1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H11N3O4/c1-6(2)12-11(15)10-8-4-3-7(14(16)17)5-9(8)18-13-10/h3-6H,1-2H3,(H,12,15)
InChIKeyNTUDNLUTHZWQHO-UHFFFAOYSA-N
XLogP1.87
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide (CID 1473797) is 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide is CC(C)NC(=O)c1noc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide?
The InChIKey is NTUDNLUTHZWQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6(2)12-11(15)10-8-4-3-7(14(16)17)5-9(8)18-13-10/h3-6H,1-2H3,(H,12,15).
What are the key properties of 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide?
6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide has a molecular weight of 249.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 1473797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).