2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid

C11H9N2O4+ — CID 154679294

IUPAC2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
SMILESO=C(O)C[n+]1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C11H8N2O4/c14-10(15)6-13-5-8(11(16)17)7-3-1-2-4-9(7)12-13/h1-5H,6H2,(H-,14,15,16,17)/p+1
InChIKeyWILIHSQKKJMWLT-UHFFFAOYSA-O
MW233.20 g/mol
LogP0.31
Rot. Bonds3

About 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid

2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid (PubChem CID 154679294) has the molecular formula C11H9N2O4+ and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
PubChem CID154679294
Molecular FormulaC11H9N2O4+
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
SMILESO=C(O)C[n+]1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C11H8N2O4/c14-10(15)6-13-5-8(11(16)17)7-3-1-2-4-9(7)12-13/h1-5H,6H2,(H-,14,15,16,17)/p+1
InChIKeyWILIHSQKKJMWLT-UHFFFAOYSA-O
XLogP0.31
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid);copper
CID 59873950
2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165094813
2-(but-2-ynylamino)quinoline-4-carboxylic acid
CID 113464681
2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide
CID 154679284
2-(4-ethylanilino)quinoline-4-carboxylic acid
CID 4166547
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
2-(propan-2-ylamino)quinoline-4-carboxylic acid
CID 43154773
2-(2-aminophenyl)quinoline-4-carboxylic acid
CID 131879149
2-methylsulfanylquinoline-4-carboxylic acid
CID 15179620
2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride
CID 164953358
2-(2-hydroxy-2-methylpropyl)quinoline-4-carboxylic acid
CID 9350367

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid (CID 154679294) is 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid is O=C(O)C[n+]1cc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid?
The InChIKey is WILIHSQKKJMWLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8N2O4/c14-10(15)6-13-5-8(11(16)17)7-3-1-2-4-9(7)12-13/h1-5H,6H2,(H-,14,15,16,17)/p+1.
What are the key properties of 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid?
2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid has a molecular weight of 233.20 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid is sourced from PubChem (CID 154679294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).