2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid

C13H12N2O4S — CID 64914144

IUPAC2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
SMILESCC(CSc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-8(13(16)17)7-20-12-3-2-11(15(18)19)10-6-14-5-4-9(10)12/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyDOABMDXPPGGUGN-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.96
Rot. Bonds5

About 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid

2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid (PubChem CID 64914144) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
PubChem CID64914144
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
SMILESCC(CSc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-8(13(16)17)7-20-12-3-2-11(15(18)19)10-6-14-5-4-9(10)12/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyDOABMDXPPGGUGN-UHFFFAOYSA-N
XLogP2.96
TPSA93.33 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 ≤ 52.96
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

propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 102713978
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid (CID 64914144) is 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid is CC(CSc1ccc([N+](=O)[O-])c2cnccc12)C(=O)O.
What is the InChIKey of 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The InChIKey is DOABMDXPPGGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8(13(16)17)7-20-12-3-2-11(15(18)19)10-6-14-5-4-9(10)12/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 64914144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).