1-but-3-enyl-5-methylimidazole-2-carboxylic acid

C9H12N2O2 — CID 162421327

IUPAC1-but-3-enyl-5-methylimidazole-2-carboxylic acid
SMILESC=CCCn1c(C)cnc1C(=O)O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)6-10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyKKHWONYZFGWILM-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.47
Rot. Bonds4

About 1-but-3-enyl-5-methylimidazole-2-carboxylic acid

1-but-3-enyl-5-methylimidazole-2-carboxylic acid (PubChem CID 162421327) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-but-3-enyl-5-methylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enyl-5-methylimidazole-2-carboxylic acid
PubChem CID162421327
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-but-3-enyl-5-methylimidazole-2-carboxylic acid
SMILESC=CCCn1c(C)cnc1C(=O)O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)6-10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyKKHWONYZFGWILM-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 1-but-3-enyl-5-methylimidazole-2-carboxylic acid?
The IUPAC name of 1-but-3-enyl-5-methylimidazole-2-carboxylic acid (CID 162421327) is 1-but-3-enyl-5-methylimidazole-2-carboxylic acid.
What is the SMILES notation for 1-but-3-enyl-5-methylimidazole-2-carboxylic acid?
The canonical SMILES for 1-but-3-enyl-5-methylimidazole-2-carboxylic acid is C=CCCn1c(C)cnc1C(=O)O.
What is the InChIKey of 1-but-3-enyl-5-methylimidazole-2-carboxylic acid?
The InChIKey is KKHWONYZFGWILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)6-10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13).
What are the key properties of 1-but-3-enyl-5-methylimidazole-2-carboxylic acid?
1-but-3-enyl-5-methylimidazole-2-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-5-methylimidazole-2-carboxylic acid is sourced from PubChem (CID 162421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).