4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride

C8H13ClN2O2 — CID 45074983

IUPAC4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride
SMILESCc1nccn1CCCC(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-7-9-4-6-10(7)5-2-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H
InChIKeyDVNDIUJJOKMCHY-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.48
Rot. Bonds4

About 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride

4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride (PubChem CID 45074983) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride
PubChem CID45074983
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride
SMILESCc1nccn1CCCC(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-7-9-4-6-10(7)5-2-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H
InChIKeyDVNDIUJJOKMCHY-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
3-(1H-Imidazol-2-yl)propanoic acid
CID 18320517
Ethyl 1H-imidazole-1-butanoate
CID 3055389
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
1-Propylimidazole-2-carboxylic acid
CID 64137870
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
8-Imidazol-1-yloct-2-ynoic acid;hydrochloride
CID 12870461

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride?
The IUPAC name of 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride (CID 45074983) is 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride is Cc1nccn1CCCC(=O)O.Cl.
What is the InChIKey of 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride?
The InChIKey is DVNDIUJJOKMCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-7-9-4-6-10(7)5-2-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H.
What are the key properties of 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride?
4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 45074983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).