2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid

C11H14N2O4S — CID 113457428

IUPAC2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
SMILESNCCCSCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N2O4S/c12-5-2-6-18-7-8-3-1-4-9(13(16)17)10(8)11(14)15/h1,3-4H,2,5-7,12H2,(H,14,15)
InChIKeyMWEPMDIYVTZHSC-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.88
Rot. Bonds7

About 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid

2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid (PubChem CID 113457428) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
PubChem CID113457428
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
SMILESNCCCSCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N2O4S/c12-5-2-6-18-7-8-3-1-4-9(13(16)17)10(8)11(14)15/h1,3-4H,2,5-7,12H2,(H,14,15)
InChIKeyMWEPMDIYVTZHSC-UHFFFAOYSA-N
XLogP1.88
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825201
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-fluoro-6-nitrobenzoic acid
CID 603758
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid
CID 151598660

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid?
The IUPAC name of 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid (CID 113457428) is 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid?
The canonical SMILES for 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid is NCCCSCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid?
The InChIKey is MWEPMDIYVTZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-5-2-6-18-7-8-3-1-4-9(13(16)17)10(8)11(14)15/h1,3-4H,2,5-7,12H2,(H,14,15).
What are the key properties of 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid?
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid is sourced from PubChem (CID 113457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).