3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid

C11H14N2O4S — CID 112660333

IUPAC3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
SMILESCSCCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-12(5-6-18-2)10-7-8(11(14)15)3-4-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyILLMFOVIVBKXSZ-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.09
Rot. Bonds6

About 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid

3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid (PubChem CID 112660333) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
PubChem CID112660333
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
SMILESCSCCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-12(5-6-18-2)10-7-8(11(14)15)3-4-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyILLMFOVIVBKXSZ-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid (CID 112660333) is 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid is CSCCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
The InChIKey is ILLMFOVIVBKXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-12(5-6-18-2)10-7-8(11(14)15)3-4-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid?
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid has a molecular weight of 270.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 112660333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).