N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine

C14H13N3O3S — CID 79882402

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCc1cc(CNc2nc3ccc([N+](=O)[O-])cc3o2)sc1C
InChIInChI=1S/C14H13N3O3S/c1-8-5-11(21-9(8)2)7-15-14-16-12-4-3-10(17(18)19)6-13(12)20-14/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyYBZFBKRGXTUSOY-UHFFFAOYSA-N
MW303.34 g/mol
LogP4.03
Rot. Bonds4

About N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine

N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79882402) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79882402
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCc1cc(CNc2nc3ccc([N+](=O)[O-])cc3o2)sc1C
InChIInChI=1S/C14H13N3O3S/c1-8-5-11(21-9(8)2)7-15-14-16-12-4-3-10(17(18)19)6-13(12)20-14/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyYBZFBKRGXTUSOY-UHFFFAOYSA-N
XLogP4.03
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.03
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
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
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
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
N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79881115
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine (CID 79882402) is N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine is Cc1cc(CNc2nc3ccc([N+](=O)[O-])cc3o2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is YBZFBKRGXTUSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-5-11(21-9(8)2)7-15-14-16-12-4-3-10(17(18)19)6-13(12)20-14/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 303.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79882402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).