N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine

C13H11N3O4 — CID 79881702

IUPACN-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NCCc3ccco3)nc2c1
InChIInChI=1S/C13H11N3O4/c17-16(18)9-3-4-12-11(8-9)15-13(20-12)14-6-5-10-2-1-7-19-10/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyWVTWZXYVGXXNLN-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.98
Rot. Bonds5

About N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine

N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881702) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID79881702
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NCCc3ccco3)nc2c1
InChIInChI=1S/C13H11N3O4/c17-16(18)9-3-4-12-11(8-9)15-13(20-12)14-6-5-10-2-1-7-19-10/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyWVTWZXYVGXXNLN-UHFFFAOYSA-N
XLogP2.98
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.98
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 N-[2-(furan-2-yl)ethyl]-5-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

5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 106403985
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911147
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine (CID 79881702) is N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2oc(NCCc3ccco3)nc2c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is WVTWZXYVGXXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-16(18)9-3-4-12-11(8-9)15-13(20-12)14-6-5-10-2-1-7-19-10/h1-4,7-8H,5-6H2,(H,14,15).
What are the key properties of N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 273.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).