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

C13H11N3O3S — CID 79883534

IUPACN-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCc1ccc(CNc2nc3c([N+](=O)[O-])cccc3o2)s1
InChIInChI=1S/C13H11N3O3S/c1-8-5-6-9(20-8)7-14-13-15-12-10(16(17)18)3-2-4-11(12)19-13/h2-6H,7H2,1H3,(H,14,15)
InChIKeyDMUYJCWIMBNMBC-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.72
Rot. Bonds4

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

N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79883534) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79883534
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCc1ccc(CNc2nc3c([N+](=O)[O-])cccc3o2)s1
InChIInChI=1S/C13H11N3O3S/c1-8-5-6-9(20-8)7-14-13-15-12-10(16(17)18)3-2-4-11(12)19-13/h2-6H,7H2,1H3,(H,14,15)
InChIKeyDMUYJCWIMBNMBC-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79893222
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 115990568
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 79883534) is N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is Cc1ccc(CNc2nc3c([N+](=O)[O-])cccc3o2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is DMUYJCWIMBNMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-8-5-6-9(20-8)7-14-13-15-12-10(16(17)18)3-2-4-11(12)19-13/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 289.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).