2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid

C12H16N2O4S — CID 113457484

IUPAC2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
SMILESCSCCN(C)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-13(6-7-19-2)8-9-4-3-5-10(14(17)18)11(9)12(15)16/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyVCXKVAKFPPGAKJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.09
Rot. Bonds7

About 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid

2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 113457484) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID113457484
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
SMILESCSCCN(C)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-13(6-7-19-2)8-9-4-3-5-10(14(17)18)11(9)12(15)16/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyVCXKVAKFPPGAKJ-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
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

2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104826005
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid (CID 113457484) is 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid is CSCCN(C)Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is VCXKVAKFPPGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13(6-7-19-2)8-9-4-3-5-10(14(17)18)11(9)12(15)16/h3-5H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid?
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 284.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 113457484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).