3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid

C9H6ClN3O2 — CID 174687445

IUPAC3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1-c1cncc(Cl)c1
InChIInChI=1S/C9H6ClN3O2/c10-6-1-7(3-11-2-6)13-5-12-4-8(13)9(14)15/h1-5H,(H,14,15)
InChIKeyMGTIDPDZTOKQCB-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.62
Rot. Bonds2

About 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid

3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid (PubChem CID 174687445) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid
PubChem CID174687445
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1-c1cncc(Cl)c1
InChIInChI=1S/C9H6ClN3O2/c10-6-1-7(3-11-2-6)13-5-12-4-8(13)9(14)15/h1-5H,(H,14,15)
InChIKeyMGTIDPDZTOKQCB-UHFFFAOYSA-N
XLogP1.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid (CID 174687445) is 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid is O=C(O)c1cncn1-c1cncc(Cl)c1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid?
The InChIKey is MGTIDPDZTOKQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-6-1-7(3-11-2-6)13-5-12-4-8(13)9(14)15/h1-5H,(H,14,15).
What are the key properties of 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid?
3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid has a molecular weight of 223.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 174687445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).