2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol

C11H13N3O4 — CID 79880909

IUPAC2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C11H13N3O4/c1-2-7(6-15)12-11-13-10-8(14(16)17)4-3-5-9(10)18-11/h3-5,7,15H,2,6H2,1H3,(H,12,13)
InChIKeyKPIAKXXUHYKGPA-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.92
Rot. Bonds5

About 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol

2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol (PubChem CID 79880909) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
PubChem CID79880909
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C11H13N3O4/c1-2-7(6-15)12-11-13-10-8(14(16)17)4-3-5-9(10)18-11/h3-5,7,15H,2,6H2,1H3,(H,12,13)
InChIKeyKPIAKXXUHYKGPA-UHFFFAOYSA-N
XLogP1.92
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}

Analyze 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
CID 79890155
4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
CID 79883760
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The IUPAC name of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol (CID 79880909) is 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol is CCC(CO)Nc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The InChIKey is KPIAKXXUHYKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-7(6-15)12-11-13-10-8(14(16)17)4-3-5-9(10)18-11/h3-5,7,15H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol has a molecular weight of 251.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol is sourced from PubChem (CID 79880909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).