1H-pyrido[3,4-b]indole-6-carboxylic acid

C12H8N2O2 — CID 140541833

IUPAC1H-pyrido[3,4-b]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1=CC=NCC1=N2
InChIInChI=1S/C12H8N2O2/c15-12(16)7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-5H,6H2,(H,15,16)
InChIKeyKFSYAOFTCLJOHF-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.94
Rot. Bonds1

About 1H-pyrido[3,4-b]indole-6-carboxylic acid

1H-pyrido[3,4-b]indole-6-carboxylic acid (PubChem CID 140541833) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1H-pyrido[3,4-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name1H-pyrido[3,4-b]indole-6-carboxylic acid
PubChem CID140541833
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name1H-pyrido[3,4-b]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1=CC=NCC1=N2
InChIInChI=1S/C12H8N2O2/c15-12(16)7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-5H,6H2,(H,15,16)
InChIKeyKFSYAOFTCLJOHF-UHFFFAOYSA-N
XLogP1.94
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-3H-quinoline-3,6-dicarboxylic acid
CID 75682864
3H-indazole-6-carboxylic acid
CID 124518030
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CID 160504743
9,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid
CID 144801520
CID 67200510
CID 67200510
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
oxophosphane;terephthalic acid
CID 175391404

Frequently Asked Questions

What is the IUPAC name of 1H-pyrido[3,4-b]indole-6-carboxylic acid?
The IUPAC name of 1H-pyrido[3,4-b]indole-6-carboxylic acid (CID 140541833) is 1H-pyrido[3,4-b]indole-6-carboxylic acid.
What is the SMILES notation for 1H-pyrido[3,4-b]indole-6-carboxylic acid?
The canonical SMILES for 1H-pyrido[3,4-b]indole-6-carboxylic acid is O=C(O)c1ccc2c(c1)C1=CC=NCC1=N2.
What is the InChIKey of 1H-pyrido[3,4-b]indole-6-carboxylic acid?
The InChIKey is KFSYAOFTCLJOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-12(16)7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-5H,6H2,(H,15,16).
What are the key properties of 1H-pyrido[3,4-b]indole-6-carboxylic acid?
1H-pyrido[3,4-b]indole-6-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrido[3,4-b]indole-6-carboxylic acid is sourced from PubChem (CID 140541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).