2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C9H7ClO2 — CID 10261768

IUPAC2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESO=C(O)C1Cc2c(Cl)cccc21
InChIInChI=1S/C9H7ClO2/c10-8-3-1-2-5-6(8)4-7(5)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyHICLKCKBGFUQCW-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.06
Rot. Bonds1

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

2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 10261768) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID10261768
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESO=C(O)C1Cc2c(Cl)cccc21
InChIInChI=1S/C9H7ClO2/c10-8-3-1-2-5-6(8)4-7(5)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyHICLKCKBGFUQCW-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 10261768) is 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is O=C(O)C1Cc2c(Cl)cccc21.
What is the InChIKey of 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is HICLKCKBGFUQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-3-1-2-5-6(8)4-7(5)9(11)12/h1-3,7H,4H2,(H,11,12).
What are the key properties of 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 182.61 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 10261768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).