3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde

C9H7ClO — CID 105433250

IUPAC3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde
SMILESO=CC1Cc2cc(Cl)ccc21
InChIInChI=1S/C9H7ClO/c10-8-1-2-9-6(4-8)3-7(9)5-11/h1-2,4-5,7H,3H2
InChIKeyFJZNBWNVFGKPBA-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.18
Rot. Bonds1

About 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde

3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde (PubChem CID 105433250) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde.

Molecular Properties

Compound Name3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde
PubChem CID105433250
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Name3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde
SMILESO=CC1Cc2cc(Cl)ccc21
InChIInChI=1S/C9H7ClO/c10-8-1-2-9-6(4-8)3-7(9)5-11/h1-2,4-5,7H,3H2
InChIKeyFJZNBWNVFGKPBA-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5-chloro-2-methoxy-2,3-dihydro-1H-indene
CID 141376286
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Frequently Asked Questions

What is the IUPAC name of 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde?
The IUPAC name of 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde (CID 105433250) is 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde.
What is the SMILES notation for 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde?
The canonical SMILES for 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde is O=CC1Cc2cc(Cl)ccc21.
What is the InChIKey of 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde?
The InChIKey is FJZNBWNVFGKPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c10-8-1-2-9-6(4-8)3-7(9)5-11/h1-2,4-5,7H,3H2.
What are the key properties of 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde?
3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde has a molecular weight of 166.61 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde is sourced from PubChem (CID 105433250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).