3-methylimidazole-4-carbonyl chloride;hydrochloride

C5H6Cl2N2O — CID 2776553

IUPAC3-methylimidazole-4-carbonyl chloride;hydrochloride
SMILESCl.Cn1cncc1C(=O)Cl
InChIInChI=1S/C5H5ClN2O.ClH/c1-8-3-7-2-4(8)5(6)9;/h2-3H,1H3;1H
InChIKeyIRADJQMSOFSMNS-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.22
Rot. Bonds1

About 3-methylimidazole-4-carbonyl chloride;hydrochloride

3-methylimidazole-4-carbonyl chloride;hydrochloride (PubChem CID 2776553) has the molecular formula C5H6Cl2N2O and a molecular weight of 181.02 g/mol. Its IUPAC name is 3-methylimidazole-4-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name3-methylimidazole-4-carbonyl chloride;hydrochloride
PubChem CID2776553
Molecular FormulaC5H6Cl2N2O
Molecular Weight181.02 g/mol
Exact Mass179.99
IUPAC Name3-methylimidazole-4-carbonyl chloride;hydrochloride
SMILESCl.Cn1cncc1C(=O)Cl
InChIInChI=1S/C5H5ClN2O.ClH/c1-8-3-7-2-4(8)5(6)9;/h2-3H,1H3;1H
InChIKeyIRADJQMSOFSMNS-UHFFFAOYSA-N
XLogP1.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-5-carbaldehyde
CID 573592
1-methyl-1H-imidazole-5-carboxamide
CID 2736884
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
1-propyl-1H-imidazole-5-carbaldehyde
CID 10240870
1-ethyl-1H-imidazole-5-carbaldehyde
CID 3159672
2-bromo-1-methyl-1H-imidazole-5-carbaldehyde
CID 12742277
1-Ethyl-1H-imidazole-4-carbaldehyde
CID 13509872
1-(propan-2-yl)-1H-imidazole-4-carbaldehyde
CID 15339512
2-(dimethylamino)-1-methyl-1H-imidazole-5-carbaldehyde
CID 21097280
1-(1-methyl-1H-imidazol-4-yl)ethan-1-one
CID 23143467
2-chloro-1-methyl-1H-imidazole-5-carbaldehyde
CID 55264014
1-(1-methyl-1H-imidazol-5-yl)ethan-1-one hydrochloride
CID 86775416

Frequently Asked Questions

What is the IUPAC name of 3-methylimidazole-4-carbonyl chloride;hydrochloride?
The IUPAC name of 3-methylimidazole-4-carbonyl chloride;hydrochloride (CID 2776553) is 3-methylimidazole-4-carbonyl chloride;hydrochloride.
What is the SMILES notation for 3-methylimidazole-4-carbonyl chloride;hydrochloride?
The canonical SMILES for 3-methylimidazole-4-carbonyl chloride;hydrochloride is Cl.Cn1cncc1C(=O)Cl.
What is the InChIKey of 3-methylimidazole-4-carbonyl chloride;hydrochloride?
The InChIKey is IRADJQMSOFSMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O.ClH/c1-8-3-7-2-4(8)5(6)9;/h2-3H,1H3;1H.
What are the key properties of 3-methylimidazole-4-carbonyl chloride;hydrochloride?
3-methylimidazole-4-carbonyl chloride;hydrochloride has a molecular weight of 181.02 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazole-4-carbonyl chloride;hydrochloride is sourced from PubChem (CID 2776553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).