4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride

C8H11ClN2O2 — CID 175076990

IUPAC4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride
SMILESCl.Cn1ccnc1CC=CC(=O)O
InChIInChI=1S/C8H10N2O2.ClH/c1-10-6-5-9-7(10)3-2-4-8(11)12;/h2,4-6H,3H2,1H3,(H,11,12);1H
InChIKeyIJTKRCOUJKEOIA-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.03
Rot. Bonds3

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

4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride (PubChem CID 175076990) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride
PubChem CID175076990
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride
SMILESCl.Cn1ccnc1CC=CC(=O)O
InChIInChI=1S/C8H10N2O2.ClH/c1-10-6-5-9-7(10)3-2-4-8(11)12;/h2,4-6H,3H2,1H3,(H,11,12);1H
InChIKeyIJTKRCOUJKEOIA-UHFFFAOYSA-N
XLogP1.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
CID 174928175
4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
CID 76940660
but-2-enedioic acid;8-[(1-methylimidazol-2-yl)methylsulfanyl]imidazo[1,2-a]pyrazine
CID 70514362
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76994692
2-dodecyl-1-methylimidazole;prop-2-enoic acid
CID 175068688
2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
(E)-4-(1-methylbenzimidazol-5-yl)but-2-enoic acid
CID 116866062

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride?
The IUPAC name of 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride (CID 175076990) is 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride?
The canonical SMILES for 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride is Cl.Cn1ccnc1CC=CC(=O)O.
What is the InChIKey of 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride?
The InChIKey is IJTKRCOUJKEOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.ClH/c1-10-6-5-9-7(10)3-2-4-8(11)12;/h2,4-6H,3H2,1H3,(H,11,12);1H.
What are the key properties of 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride?
4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride has a molecular weight of 202.64 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride is sourced from PubChem (CID 175076990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).