3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid

C14H14N2O4S — CID 105355253

IUPAC3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
SMILESCC(C)C(Sc1ccc([N+](=O)[O-])c2ncccc12)C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-8(2)13(14(17)18)21-11-6-5-10(16(19)20)12-9(11)4-3-7-15-12/h3-8,13H,1-2H3,(H,17,18)
InChIKeyFWRKERLOZBERAT-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.34
Rot. Bonds5

About 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid

3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid (PubChem CID 105355253) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
PubChem CID105355253
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
SMILESCC(C)C(Sc1ccc([N+](=O)[O-])c2ncccc12)C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-8(2)13(14(17)18)21-11-6-5-10(16(19)20)12-9(11)4-3-7-15-12/h3-8,13H,1-2H3,(H,17,18)
InChIKeyFWRKERLOZBERAT-UHFFFAOYSA-N
XLogP3.34
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.34
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

5-methylsulfanyl-8-nitroquinoline
CID 75480915
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
5-nitroquinoline-8-carboxylic acid
CID 15405331
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
N-methyl-3-(8-nitroquinolin-5-yl)butan-2-amine
CID 63199554

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid (CID 105355253) is 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid is CC(C)C(Sc1ccc([N+](=O)[O-])c2ncccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid?
The InChIKey is FWRKERLOZBERAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8(2)13(14(17)18)21-11-6-5-10(16(19)20)12-9(11)4-3-7-15-12/h3-8,13H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid?
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 105355253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).