2-chloro-3-methylimidazole-4-carbaldehyde

C5H5ClN2O — CID 55264014

IUPAC2-chloro-3-methylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1Cl
InChIInChI=1S/C5H5ClN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3
InChIKeyHCGHEXVFRVANBC-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.89
Rot. Bonds1

About 2-chloro-3-methylimidazole-4-carbaldehyde

2-chloro-3-methylimidazole-4-carbaldehyde (PubChem CID 55264014) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 2-chloro-3-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-methylimidazole-4-carbaldehyde
PubChem CID55264014
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name2-chloro-3-methylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1Cl
InChIInChI=1S/C5H5ClN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3
InChIKeyHCGHEXVFRVANBC-UHFFFAOYSA-N
XLogP0.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-5-carbaldehyde
CID 573592
Imidazole-4-carboxaldehyde
CID 76428
1-Methyl-2-nitro-1H-imidazole-5-carboxaldehyde
CID 100390
1-methyl-1H-imidazole-5-carboxamide
CID 2736884
1,2-dimethyl-1H-imidazole-5-carbaldehyde
CID 3159610
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
2-Methyl-1H-imidazole-4-carboxaldehyde
CID 2795878
1-Methyl-2-(propan-2-yl)-1H-imidazole-5-carbaldehyde
CID 17956783
tert-Butyl 4-formyl-1H-imidazole-1-carboxylate
CID 15480636
1-methyl-2-(methylsulfanyl)-1H-imidazole-4-carbaldehyde
CID 21097244
1-propyl-1H-imidazole-5-carbaldehyde
CID 10240870
4-Formyl-N,N-dimethyl-1H-imidazole-1-sulfonamide
CID 10397966

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylimidazole-4-carbaldehyde?
The IUPAC name of 2-chloro-3-methylimidazole-4-carbaldehyde (CID 55264014) is 2-chloro-3-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 2-chloro-3-methylimidazole-4-carbaldehyde?
The canonical SMILES for 2-chloro-3-methylimidazole-4-carbaldehyde is Cn1c(C=O)cnc1Cl.
What is the InChIKey of 2-chloro-3-methylimidazole-4-carbaldehyde?
The InChIKey is HCGHEXVFRVANBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3.
What are the key properties of 2-chloro-3-methylimidazole-4-carbaldehyde?
2-chloro-3-methylimidazole-4-carbaldehyde has a molecular weight of 144.56 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 55264014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).