N-ethyl-4-nitro-1,3-benzoxazol-2-amine

C9H9N3O3 — CID 79881998

IUPACN-ethyl-4-nitro-1,3-benzoxazol-2-amine
SMILESCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C9H9N3O3/c1-2-10-9-11-8-6(12(13)14)4-3-5-7(8)15-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyAGIQLLJWGKGDKZ-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.17
Rot. Bonds3

About N-ethyl-4-nitro-1,3-benzoxazol-2-amine

N-ethyl-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881998) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is N-ethyl-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-ethyl-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79881998
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC NameN-ethyl-4-nitro-1,3-benzoxazol-2-amine
SMILESCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C9H9N3O3/c1-2-10-9-11-8-6(12(13)14)4-3-5-7(8)15-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyAGIQLLJWGKGDKZ-UHFFFAOYSA-N
XLogP2.17
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.17
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 N-ethyl-4-nitro-1,3-benzoxazol-2-amine 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-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 106248244
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-ethyl-4-nitro-1,3-benzoxazol-2-amine (CID 79881998) is N-ethyl-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-ethyl-4-nitro-1,3-benzoxazol-2-amine is CCNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is AGIQLLJWGKGDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-2-10-9-11-8-6(12(13)14)4-3-5-7(8)15-9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
N-ethyl-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 207.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).