1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid

C11H11N3O4S — CID 173159538

IUPAC1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid
SMILESN#Cc1ccc2c(c1)C(S(=O)(=O)O)CCN2C(N)=O
InChIInChI=1S/C11H11N3O4S/c12-6-7-1-2-9-8(5-7)10(19(16,17)18)3-4-14(9)11(13)15/h1-2,5,10H,3-4H2,(H2,13,15)(H,16,17,18)
InChIKeyZPCVTMBWMXFDDI-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.78
Rot. Bonds1

About 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid

1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid (PubChem CID 173159538) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid.

Molecular Properties

Compound Name1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid
PubChem CID173159538
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid
SMILESN#Cc1ccc2c(c1)C(S(=O)(=O)O)CCN2C(N)=O
InChIInChI=1S/C11H11N3O4S/c12-6-7-1-2-9-8(5-7)10(19(16,17)18)3-4-14(9)11(13)15/h1-2,5,10H,3-4H2,(H2,13,15)(H,16,17,18)
InChIKeyZPCVTMBWMXFDDI-UHFFFAOYSA-N
XLogP0.78
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-cyanophenyl)piperidine-3-carboxamide
CID 104711327
1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 63087200
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile
CID 118978626
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
CID 103989366
4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile
CID 18367056
5-cyano-2-cyclobutylbenzoic acid
CID 118469335
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid?
The IUPAC name of 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid (CID 173159538) is 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid.
What is the SMILES notation for 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid?
The canonical SMILES for 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid is N#Cc1ccc2c(c1)C(S(=O)(=O)O)CCN2C(N)=O.
What is the InChIKey of 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid?
The InChIKey is ZPCVTMBWMXFDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c12-6-7-1-2-9-8(5-7)10(19(16,17)18)3-4-14(9)11(13)15/h1-2,5,10H,3-4H2,(H2,13,15)(H,16,17,18).
What are the key properties of 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid?
1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid has a molecular weight of 281.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-6-cyano-3,4-dihydro-2H-quinoline-4-sulfonic acid is sourced from PubChem (CID 173159538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).