2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid

C12H11ClO4 — CID 117389760

IUPAC2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3c(c2Cl)OCO3)CC1
InChIInChI=1S/C12H11ClO4/c13-10-7(12(3-4-12)5-9(14)15)1-2-8-11(10)17-6-16-8/h1-2H,3-6H2,(H,14,15)
InChIKeyLDVSWDTZEFXZFN-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.58
Rot. Bonds3

About 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid

2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid (PubChem CID 117389760) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
PubChem CID117389760
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3c(c2Cl)OCO3)CC1
InChIInChI=1S/C12H11ClO4/c13-10-7(12(3-4-12)5-9(14)15)1-2-8-11(10)17-6-16-8/h1-2H,3-6H2,(H,14,15)
InChIKeyLDVSWDTZEFXZFN-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117498112
2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117425149
1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117387400
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
5-(1-hydroxycyclopropyl)-1,3-benzodioxol-4-ol
CID 117284324
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
2-[1-(2-chloro-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84799380

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid (CID 117389760) is 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2ccc3c(c2Cl)OCO3)CC1.
What is the InChIKey of 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid?
The InChIKey is LDVSWDTZEFXZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c13-10-7(12(3-4-12)5-9(14)15)1-2-8-11(10)17-6-16-8/h1-2H,3-6H2,(H,14,15).
What are the key properties of 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid?
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid has a molecular weight of 254.67 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117389760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).