3-chloro-4-imidazol-1-ylbenzaldehyde

C10H7ClN2O — CID 23629424

IUPAC3-chloro-4-imidazol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C10H7ClN2O/c11-9-5-8(6-14)1-2-10(9)13-4-3-12-7-13/h1-7H
InChIKeyYRLOTOVVZIPPHC-UHFFFAOYSA-N
MW206.63 g/mol
LogP2.34
Rot. Bonds2

About 3-chloro-4-imidazol-1-ylbenzaldehyde

3-chloro-4-imidazol-1-ylbenzaldehyde (PubChem CID 23629424) has the molecular formula C10H7ClN2O and a molecular weight of 206.63 g/mol. Its IUPAC name is 3-chloro-4-imidazol-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-imidazol-1-ylbenzaldehyde
PubChem CID23629424
Molecular FormulaC10H7ClN2O
Molecular Weight206.63 g/mol
Exact Mass206.02
IUPAC Name3-chloro-4-imidazol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C10H7ClN2O/c11-9-5-8(6-14)1-2-10(9)13-4-3-12-7-13/h1-7H
InChIKeyYRLOTOVVZIPPHC-UHFFFAOYSA-N
XLogP2.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-imidazol-1-ylbenzaldehyde?
The IUPAC name of 3-chloro-4-imidazol-1-ylbenzaldehyde (CID 23629424) is 3-chloro-4-imidazol-1-ylbenzaldehyde.
What is the SMILES notation for 3-chloro-4-imidazol-1-ylbenzaldehyde?
The canonical SMILES for 3-chloro-4-imidazol-1-ylbenzaldehyde is O=Cc1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-imidazol-1-ylbenzaldehyde?
The InChIKey is YRLOTOVVZIPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O/c11-9-5-8(6-14)1-2-10(9)13-4-3-12-7-13/h1-7H.
What are the key properties of 3-chloro-4-imidazol-1-ylbenzaldehyde?
3-chloro-4-imidazol-1-ylbenzaldehyde has a molecular weight of 206.63 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-imidazol-1-ylbenzaldehyde is sourced from PubChem (CID 23629424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).