6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine

C12H9N3O3S — CID 112725890

IUPAC6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3cccs3)oc2c1
InChIInChI=1S/C12H9N3O3S/c16-15(17)8-3-4-10-11(6-8)18-12(14-10)13-7-9-2-1-5-19-9/h1-6H,7H2,(H,13,14)
InChIKeyRKEKXALODMJOKH-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.41
Rot. Bonds4

About 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine

6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 112725890) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID112725890
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3cccs3)oc2c1
InChIInChI=1S/C12H9N3O3S/c16-15(17)8-3-4-10-11(6-8)18-12(14-10)13-7-9-2-1-5-19-9/h1-6H,7H2,(H,13,14)
InChIKeyRKEKXALODMJOKH-UHFFFAOYSA-N
XLogP3.41
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.41
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

5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79882402
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79881115
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 79881171
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine (CID 112725890) is 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NCc3cccs3)oc2c1.
What is the InChIKey of 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is RKEKXALODMJOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-15(17)8-3-4-10-11(6-8)18-12(14-10)13-7-9-2-1-5-19-9/h1-6H,7H2,(H,13,14).
What are the key properties of 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 275.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 112725890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).