2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid

C15H11NO8 — CID 174339019

IUPAC2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc2ccccc2nc1C(C(=O)O)C(=O)O
InChIInChI=1S/C15H11NO8/c17-12(18)9(13(19)20)7-5-6-3-1-2-4-8(6)16-11(7)10(14(21)22)15(23)24/h1-5,9-10H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyQLGOQSUPUVGWEO-UHFFFAOYSA-N
MW333.25 g/mol
LogP0.74
Rot. Bonds6

About 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid

2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid (PubChem CID 174339019) has the molecular formula C15H11NO8 and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid
PubChem CID174339019
Molecular FormulaC15H11NO8
Molecular Weight333.25 g/mol
Exact Mass333.05
IUPAC Name2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc2ccccc2nc1C(C(=O)O)C(=O)O
InChIInChI=1S/C15H11NO8/c17-12(18)9(13(19)20)7-5-6-3-1-2-4-8(6)16-11(7)10(14(21)22)15(23)24/h1-5,9-10H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyQLGOQSUPUVGWEO-UHFFFAOYSA-N
XLogP0.74
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acridine;2,2-diphenylacetic acid
CID 139120811
2-amino-2-(2-chloroquinolin-3-yl)acetic acid
CID 4112789
2-(2-chloroquinolin-3-yl)propanoic acid
CID 116985221
2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
2-[3-(hydroxymethyl)quinolin-2-yl]hexanoic acid
CID 176897320
2-quinolin-2-ylquinoline-6-carboxylic acid
CID 177243847
2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid
CID 174277658
acridine
CID 21226281
cinnoline-3-carboxylic acid;ethane
CID 90831322
4-methyl-3-(3-methylquinolin-2-yl)pentan-2-one
CID 55175549
2-[(quinolin-2-ylamino)methyl]pentanoic acid
CID 65224429
copper;quinoline-2-carboxylic acid
CID 68537473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid?
The IUPAC name of 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid (CID 174339019) is 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid.
What is the SMILES notation for 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid?
The canonical SMILES for 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid is O=C(O)C(C(=O)O)c1cc2ccccc2nc1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid?
The InChIKey is QLGOQSUPUVGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO8/c17-12(18)9(13(19)20)7-5-6-3-1-2-4-8(6)16-11(7)10(14(21)22)15(23)24/h1-5,9-10H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid?
2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid has a molecular weight of 333.25 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid is sourced from PubChem (CID 174339019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).