2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid

C13H17NO5S — CID 54014388

IUPAC2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid
SMILESCC1(C)CNc2c(cc(CC(=O)O)cc2S(=O)(=O)O)C1
InChIInChI=1S/C13H17NO5S/c1-13(2)6-9-3-8(5-11(15)16)4-10(20(17,18)19)12(9)14-7-13/h3-4,14H,5-7H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyKUOWKYMBRRZEIS-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.55
Rot. Bonds3

About 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid

2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid (PubChem CID 54014388) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid
PubChem CID54014388
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid
SMILESCC1(C)CNc2c(cc(CC(=O)O)cc2S(=O)(=O)O)C1
InChIInChI=1S/C13H17NO5S/c1-13(2)6-9-3-8(5-11(15)16)4-10(20(17,18)19)12(9)14-7-13/h3-4,14H,5-7H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyKUOWKYMBRRZEIS-UHFFFAOYSA-N
XLogP1.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid?
The IUPAC name of 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid (CID 54014388) is 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid.
What is the SMILES notation for 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid?
The canonical SMILES for 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid is CC1(C)CNc2c(cc(CC(=O)O)cc2S(=O)(=O)O)C1.
What is the InChIKey of 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid?
The InChIKey is KUOWKYMBRRZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2)6-9-3-8(5-11(15)16)4-10(20(17,18)19)12(9)14-7-13/h3-4,14H,5-7H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid?
2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-8-sulfo-2,4-dihydro-1H-quinolin-6-yl)acetic acid is sourced from PubChem (CID 54014388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).