2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid

C12H10N2O4S — CID 43809945

IUPAC2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
SMILESCC(Sc1ccc2ncccc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H10N2O4S/c1-7(12(15)16)19-10-5-4-9-8(3-2-6-13-9)11(10)14(17)18/h2-7H,1H3,(H,15,16)
InChIKeyPWCYWEFOHPWPSH-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.71
Rot. Bonds4

About 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid

2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid (PubChem CID 43809945) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
PubChem CID43809945
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
SMILESCC(Sc1ccc2ncccc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H10N2O4S/c1-7(12(15)16)19-10-5-4-9-8(3-2-6-13-9)11(10)14(17)18/h2-7H,1H3,(H,15,16)
InChIKeyPWCYWEFOHPWPSH-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'}

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Related Compounds

6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline
CID 113373866
5-nitroquinolin-6-ol
CID 3997706
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
6-(2-chloroethylsulfanyl)-5-nitroquinoline
CID 43810014
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
5,6-dinitroquinoline
CID 119087514
6-iodo-5-nitroquinoline
CID 119093453
2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 43809826
ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
CID 61499171
1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
CID 55163543
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
CID 104854563

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid (CID 43809945) is 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid is CC(Sc1ccc2ncccc2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid?
The InChIKey is PWCYWEFOHPWPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7(12(15)16)19-10-5-4-9-8(3-2-6-13-9)11(10)14(17)18/h2-7H,1H3,(H,15,16).
What are the key properties of 2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid?
2-(5-nitroquinolin-6-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-(5-nitroquinolin-6-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43809945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).