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

C12H9N3O3S — CID 112725928

IUPAC5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NCc3cccs3)nc2c1
InChIInChI=1S/C12H9N3O3S/c16-15(17)8-3-4-11-10(6-8)14-12(18-11)13-7-9-2-1-5-19-9/h1-6H,7H2,(H,13,14)
InChIKeyCCZZQXYPAZKKAC-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.41
Rot. Bonds4

About 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine

5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 112725928) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID112725928
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NCc3cccs3)nc2c1
InChIInChI=1S/C12H9N3O3S/c16-15(17)8-3-4-11-10(6-8)14-12(18-11)13-7-9-2-1-5-19-9/h1-6H,7H2,(H,13,14)
InChIKeyCCZZQXYPAZKKAC-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

6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 61146262
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79882402
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine (CID 112725928) is 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2oc(NCc3cccs3)nc2c1.
What is the InChIKey of 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is CCZZQXYPAZKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-15(17)8-3-4-11-10(6-8)14-12(18-11)13-7-9-2-1-5-19-9/h1-6H,7H2,(H,13,14).
What are the key properties of 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine?
5-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 5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 112725928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).