4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid

C12H16N2O4S — CID 112660417

IUPAC4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
SMILESCSCC(C)N(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-8(7-19-3)13(2)10-5-4-9(12(15)16)6-11(10)14(17)18/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyROTCOFZXYCFIDY-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.48
Rot. Bonds6

About 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid

4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid (PubChem CID 112660417) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
PubChem CID112660417
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
SMILESCSCC(C)N(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-8(7-19-3)13(2)10-5-4-9(12(15)16)6-11(10)14(17)18/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyROTCOFZXYCFIDY-UHFFFAOYSA-N
XLogP2.48
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.48
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

4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
CID 61451352
4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 115986021
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115987377
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid (CID 112660417) is 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid is CSCC(C)N(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid?
The InChIKey is ROTCOFZXYCFIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8(7-19-3)13(2)10-5-4-9(12(15)16)6-11(10)14(17)18/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid?
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid has a molecular weight of 284.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 112660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).