2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid

C12H10N2O4S — CID 43450803

IUPAC2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1ccc2cc([N+](=O)[O-])ccc2n1)C(=O)O
InChIInChI=1S/C12H10N2O4S/c1-7(12(15)16)19-11-5-2-8-6-9(14(17)18)3-4-10(8)13-11/h2-7H,1H3,(H,15,16)
InChIKeyAARKIUAGIAIZMT-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.71
Rot. Bonds4

About 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid

2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid (PubChem CID 43450803) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
PubChem CID43450803
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1ccc2cc([N+](=O)[O-])ccc2n1)C(=O)O
InChIInChI=1S/C12H10N2O4S/c1-7(12(15)16)19-11-5-2-8-6-9(14(17)18)3-4-10(8)13-11/h2-7H,1H3,(H,15,16)
InChIKeyAARKIUAGIAIZMT-UHFFFAOYSA-N
XLogP2.71
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.71
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'}

Analyze 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
2-(4-fluorophenyl)sulfanyl-6-nitroquinoline
CID 155587935
3-(6-nitroquinolin-2-yl)sulfanylpropan-1-ol
CID 66112713
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
2-(6-nitroquinolin-2-yl)pentanoic acid
CID 104571904
4-methyl-3-(6-nitroquinolin-2-yl)pentan-2-ol
CID 63200961
4-methyl-3-(6-nitroquinolin-2-yl)pentan-2-amine
CID 63197337
2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline
CID 155587916
2-cyclopropyl-2-[(6-nitroquinolin-2-yl)amino]acetic acid
CID 62697311
2-(2-methylpropoxy)-6-nitroquinoline
CID 155587922
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid (CID 43450803) is 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid is CC(Sc1ccc2cc([N+](=O)[O-])ccc2n1)C(=O)O.
What is the InChIKey of 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid?
The InChIKey is AARKIUAGIAIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7(12(15)16)19-11-5-2-8-6-9(14(17)18)3-4-10(8)13-11/h2-7H,1H3,(H,15,16).
What are the key properties of 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid?
2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid has a molecular weight of 278.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43450803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).