1-butylimidazole;1H-imidazole-5-carboxylic acid

C11H16N4O2 — CID 118000615

IUPAC1-butylimidazole;1H-imidazole-5-carboxylic acid
SMILESCCCCn1ccnc1.O=C(O)c1cnc[nH]1
InChIInChI=1S/C7H12N2.C4H4N2O2/c1-2-3-5-9-6-4-8-7-9;7-4(8)3-1-5-2-6-3/h4,6-7H,2-3,5H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHLVVIXJLKGOCHX-UHFFFAOYSA-N
MW236.28 g/mol
LogP1.79
Rot. Bonds4

About 1-butylimidazole;1H-imidazole-5-carboxylic acid

1-butylimidazole;1H-imidazole-5-carboxylic acid (PubChem CID 118000615) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-butylimidazole;1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-butylimidazole;1H-imidazole-5-carboxylic acid
PubChem CID118000615
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Name1-butylimidazole;1H-imidazole-5-carboxylic acid
SMILESCCCCn1ccnc1.O=C(O)c1cnc[nH]1
InChIInChI=1S/C7H12N2.C4H4N2O2/c1-2-3-5-9-6-4-8-7-9;7-4(8)3-1-5-2-6-3/h4,6-7H,2-3,5H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHLVVIXJLKGOCHX-UHFFFAOYSA-N
XLogP1.79
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylimidazole;1H-imidazole-5-carboxylic acid?
The IUPAC name of 1-butylimidazole;1H-imidazole-5-carboxylic acid (CID 118000615) is 1-butylimidazole;1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 1-butylimidazole;1H-imidazole-5-carboxylic acid?
The canonical SMILES for 1-butylimidazole;1H-imidazole-5-carboxylic acid is CCCCn1ccnc1.O=C(O)c1cnc[nH]1.
What is the InChIKey of 1-butylimidazole;1H-imidazole-5-carboxylic acid?
The InChIKey is HLVVIXJLKGOCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C4H4N2O2/c1-2-3-5-9-6-4-8-7-9;7-4(8)3-1-5-2-6-3/h4,6-7H,2-3,5H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-butylimidazole;1H-imidazole-5-carboxylic acid?
1-butylimidazole;1H-imidazole-5-carboxylic acid has a molecular weight of 236.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylimidazole;1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 118000615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).