4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine

C13H11N3O3S — CID 79883760

IUPAC4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2c([N+](=O)[O-])cccc2o1)c1cccs1
InChIInChI=1S/C13H11N3O3S/c1-8(11-6-3-7-20-11)14-13-15-12-9(16(17)18)4-2-5-10(12)19-13/h2-8H,1H3,(H,14,15)
InChIKeyLXLDPRCPPOUOHT-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.97
Rot. Bonds4

About 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine

4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine (PubChem CID 79883760) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
PubChem CID79883760
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2c([N+](=O)[O-])cccc2o1)c1cccs1
InChIInChI=1S/C13H11N3O3S/c1-8(11-6-3-7-20-11)14-13-15-12-9(16(17)18)4-2-5-10(12)19-13/h2-8H,1H3,(H,14,15)
InChIKeyLXLDPRCPPOUOHT-UHFFFAOYSA-N
XLogP3.97
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.97
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'}

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Related Compounds

2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
1-(2-nitrophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43147647
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine (CID 79883760) is 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine is CC(Nc1nc2c([N+](=O)[O-])cccc2o1)c1cccs1.
What is the InChIKey of 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine?
The InChIKey is LXLDPRCPPOUOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-8(11-6-3-7-20-11)14-13-15-12-9(16(17)18)4-2-5-10(12)19-13/h2-8H,1H3,(H,14,15).
What are the key properties of 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine?
4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine has a molecular weight of 289.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).