1-(2-chloroethyl)imidazole-2-carbaldehyde

C6H7ClN2O — CID 55267738

IUPAC1-(2-chloroethyl)imidazole-2-carbaldehyde
SMILESO=Cc1nccn1CCCl
InChIInChI=1S/C6H7ClN2O/c7-1-3-9-4-2-8-6(9)5-10/h2,4-5H,1,3H2
InChIKeyAXDUPALEACQBDE-UHFFFAOYSA-N
MW158.59 g/mol
LogP0.93
Rot. Bonds3

About 1-(2-chloroethyl)imidazole-2-carbaldehyde

1-(2-chloroethyl)imidazole-2-carbaldehyde (PubChem CID 55267738) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 1-(2-chloroethyl)imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloroethyl)imidazole-2-carbaldehyde
PubChem CID55267738
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name1-(2-chloroethyl)imidazole-2-carbaldehyde
SMILESO=Cc1nccn1CCCl
InChIInChI=1S/C6H7ClN2O/c7-1-3-9-4-2-8-6(9)5-10/h2,4-5H,1,3H2
InChIKeyAXDUPALEACQBDE-UHFFFAOYSA-N
XLogP0.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylimidazol-1-yl)ethyl]imidazole-2-carbaldehyde
CID 62223868
1-(5-hydroxypentyl)imidazole-2-carbaldehyde
CID 62229411
1-(2-pyridin-2-ylethyl)imidazole-2-carbaldehyde
CID 62221205
1-[2-(methoxymethoxy)ethyl]imidazole-2-carbaldehyde
CID 23079305
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbaldehyde
CID 103005379
1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde
CID 131182003
methyl 4-(2-formylimidazol-1-yl)butanoate
CID 62223157
1-(2-hydroxypropyl)imidazole-2-carbaldehyde
CID 55267444
2-(2-formylimidazol-1-yl)-N-methylacetamide
CID 62222272
1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
CID 66154390
1-bromoimidazole-2-carbaldehyde
CID 174800704
2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
CID 115463139

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)imidazole-2-carbaldehyde?
The IUPAC name of 1-(2-chloroethyl)imidazole-2-carbaldehyde (CID 55267738) is 1-(2-chloroethyl)imidazole-2-carbaldehyde.
What is the SMILES notation for 1-(2-chloroethyl)imidazole-2-carbaldehyde?
The canonical SMILES for 1-(2-chloroethyl)imidazole-2-carbaldehyde is O=Cc1nccn1CCCl.
What is the InChIKey of 1-(2-chloroethyl)imidazole-2-carbaldehyde?
The InChIKey is AXDUPALEACQBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c7-1-3-9-4-2-8-6(9)5-10/h2,4-5H,1,3H2.
What are the key properties of 1-(2-chloroethyl)imidazole-2-carbaldehyde?
1-(2-chloroethyl)imidazole-2-carbaldehyde has a molecular weight of 158.59 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)imidazole-2-carbaldehyde is sourced from PubChem (CID 55267738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).