3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid

C13H12N2O4S — CID 82783947

IUPAC3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
SMILESCN(Cc1ccsc1)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c1-14(7-9-4-5-20-8-9)12-6-10(13(16)17)2-3-11(12)15(18)19/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyMRKVXHFLMBPHBP-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.99
Rot. Bonds5

About 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid

3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid (PubChem CID 82783947) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
PubChem CID82783947
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
SMILESCN(Cc1ccsc1)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c1-14(7-9-4-5-20-8-9)12-6-10(13(16)17)2-3-11(12)15(18)19/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyMRKVXHFLMBPHBP-UHFFFAOYSA-N
XLogP2.99
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.99
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-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
CID 133462537
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
N-methyl-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 27889649
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
4-anilino-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117315
3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
CID 82769152

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid (CID 82783947) is 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid is CN(Cc1ccsc1)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid?
The InChIKey is MRKVXHFLMBPHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-14(7-9-4-5-20-8-9)12-6-10(13(16)17)2-3-11(12)15(18)19/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid?
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82783947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).