3-chloro-1,2-dihydroimidazole-5-carbaldehyde

C4H5ClN2O — CID 174733220

IUPAC3-chloro-1,2-dihydroimidazole-5-carbaldehyde
SMILESO=CC1=CN(Cl)CN1
InChIInChI=1S/C4H5ClN2O/c5-7-1-4(2-8)6-3-7/h1-2,6H,3H2
InChIKeyRTZBKEGIVMJFSL-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.04
Rot. Bonds1

About 3-chloro-1,2-dihydroimidazole-5-carbaldehyde

3-chloro-1,2-dihydroimidazole-5-carbaldehyde (PubChem CID 174733220) has the molecular formula C4H5ClN2O and a molecular weight of 132.55 g/mol. Its IUPAC name is 3-chloro-1,2-dihydroimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-chloro-1,2-dihydroimidazole-5-carbaldehyde
PubChem CID174733220
Molecular FormulaC4H5ClN2O
Molecular Weight132.55 g/mol
Exact Mass132.01
IUPAC Name3-chloro-1,2-dihydroimidazole-5-carbaldehyde
SMILESO=CC1=CN(Cl)CN1
InChIInChI=1S/C4H5ClN2O/c5-7-1-4(2-8)6-3-7/h1-2,6H,3H2
InChIKeyRTZBKEGIVMJFSL-UHFFFAOYSA-N
XLogP0.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-dihydroimidazole-5-carbaldehyde?
The IUPAC name of 3-chloro-1,2-dihydroimidazole-5-carbaldehyde (CID 174733220) is 3-chloro-1,2-dihydroimidazole-5-carbaldehyde.
What is the SMILES notation for 3-chloro-1,2-dihydroimidazole-5-carbaldehyde?
The canonical SMILES for 3-chloro-1,2-dihydroimidazole-5-carbaldehyde is O=CC1=CN(Cl)CN1.
What is the InChIKey of 3-chloro-1,2-dihydroimidazole-5-carbaldehyde?
The InChIKey is RTZBKEGIVMJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O/c5-7-1-4(2-8)6-3-7/h1-2,6H,3H2.
What are the key properties of 3-chloro-1,2-dihydroimidazole-5-carbaldehyde?
3-chloro-1,2-dihydroimidazole-5-carbaldehyde has a molecular weight of 132.55 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-dihydroimidazole-5-carbaldehyde is sourced from PubChem (CID 174733220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).