2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine

C9H9N3O4 — CID 15871136

IUPAC2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
SMILESNCCOc1noc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H9N3O4/c10-3-4-15-9-7-5-6(12(13)14)1-2-8(7)16-11-9/h1-2,5H,3-4,10H2
InChIKeyMWRMHRFMOYYSPW-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.07
Rot. Bonds4

About 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine

2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine (PubChem CID 15871136) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine.

Molecular Properties

Compound Name2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
PubChem CID15871136
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
SMILESNCCOc1noc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H9N3O4/c10-3-4-15-9-7-5-6(12(13)14)1-2-8(7)16-11-9/h1-2,5H,3-4,10H2
InChIKeyMWRMHRFMOYYSPW-UHFFFAOYSA-N
XLogP1.07
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
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-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine 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

tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
(6-nitro-1,2-benzoxazol-3-yl) carbamate
CID 175184747
2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethanamine
CID 62476059
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
CID 803669
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
6-nitro-1,2-benzoxazole-3-carbonitrile
CID 12783652
5-nitro-3-propoxy-1H-indazole
CID 76846129
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
CID 162651124

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine?
The IUPAC name of 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine (CID 15871136) is 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine.
What is the SMILES notation for 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine?
The canonical SMILES for 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine is NCCOc1noc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine?
The InChIKey is MWRMHRFMOYYSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c10-3-4-15-9-7-5-6(12(13)14)1-2-8(7)16-11-9/h1-2,5H,3-4,10H2.
What are the key properties of 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine?
2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine has a molecular weight of 223.19 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine is sourced from PubChem (CID 15871136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).