2-chloro-5-(oxiran-2-yl)benzaldehyde

C9H7ClO2 — CID 163417744

IUPAC2-chloro-5-(oxiran-2-yl)benzaldehyde
SMILESO=Cc1cc(C2CO2)ccc1Cl
InChIInChI=1S/C9H7ClO2/c10-8-2-1-6(9-5-12-9)3-7(8)4-11/h1-4,9H,5H2
InChIKeyAFWMGSODYJVLBL-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.22
Rot. Bonds2

About 2-chloro-5-(oxiran-2-yl)benzaldehyde

2-chloro-5-(oxiran-2-yl)benzaldehyde (PubChem CID 163417744) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-chloro-5-(oxiran-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-5-(oxiran-2-yl)benzaldehyde
PubChem CID163417744
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name2-chloro-5-(oxiran-2-yl)benzaldehyde
SMILESO=Cc1cc(C2CO2)ccc1Cl
InChIInChI=1S/C9H7ClO2/c10-8-2-1-6(9-5-12-9)3-7(8)4-11/h1-4,9H,5H2
InChIKeyAFWMGSODYJVLBL-UHFFFAOYSA-N
XLogP2.22
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxiran-2-yl)benzaldehyde?
The IUPAC name of 2-chloro-5-(oxiran-2-yl)benzaldehyde (CID 163417744) is 2-chloro-5-(oxiran-2-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-5-(oxiran-2-yl)benzaldehyde?
The canonical SMILES for 2-chloro-5-(oxiran-2-yl)benzaldehyde is O=Cc1cc(C2CO2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(oxiran-2-yl)benzaldehyde?
The InChIKey is AFWMGSODYJVLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-2-1-6(9-5-12-9)3-7(8)4-11/h1-4,9H,5H2.
What are the key properties of 2-chloro-5-(oxiran-2-yl)benzaldehyde?
2-chloro-5-(oxiran-2-yl)benzaldehyde has a molecular weight of 182.61 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(oxiran-2-yl)benzaldehyde is sourced from PubChem (CID 163417744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).