5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C11H13N3O3 — CID 79344230

IUPAC5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESC=CCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C11H13N3O3/c1-2-3-10(15)14-5-8-7(12-6-13-8)4-9(14)11(16)17/h2,6,9H,1,3-5H2,(H,12,13)(H,16,17)
InChIKeyZZPPWQWWXQBSTP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.32
Rot. Bonds3

About 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79344230) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID79344230
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESC=CCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C11H13N3O3/c1-2-3-10(15)14-5-8-7(12-6-13-8)4-9(14)11(16)17/h2,6,9H,1,3-5H2,(H,12,13)(H,16,17)
InChIKeyZZPPWQWWXQBSTP-UHFFFAOYSA-N
XLogP0.32
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79344230) is 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is C=CCC(=O)N1Cc2[nH]cnc2CC1C(=O)O.
What is the InChIKey of 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is ZZPPWQWWXQBSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-3-10(15)14-5-8-7(12-6-13-8)4-9(14)11(16)17/h2,6,9H,1,3-5H2,(H,12,13)(H,16,17).
What are the key properties of 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79344230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).