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

C12H11ClO4 — CID 117389740

IUPAC2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2c(Cl)ccc3c2OCO3)CC1
InChIInChI=1S/C12H11ClO4/c13-7-1-2-8-11(17-6-16-8)10(7)12(3-4-12)5-9(14)15/h1-2H,3-6H2,(H,14,15)
InChIKeyDDILCJFLWZTNPQ-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.58
Rot. Bonds3

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

2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (PubChem CID 117389740) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
PubChem CID117389740
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2c(Cl)ccc3c2OCO3)CC1
InChIInChI=1S/C12H11ClO4/c13-7-1-2-8-11(17-6-16-8)10(7)12(3-4-12)5-9(14)15/h1-2H,3-6H2,(H,14,15)
InChIKeyDDILCJFLWZTNPQ-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-(5-chloro-1,3-benzodioxol-4-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-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219
2-[1-(6-chloro-2-hydroxy-3-methylphenyl)cyclopropyl]acetic acid
CID 84800624
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117425149
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117498112
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (CID 117389740) is 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2c(Cl)ccc3c2OCO3)CC1.
What is the InChIKey of 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The InChIKey is DDILCJFLWZTNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c13-7-1-2-8-11(17-6-16-8)10(7)12(3-4-12)5-9(14)15/h1-2H,3-6H2,(H,14,15).
What are the key properties of 2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
2-[1-(5-chloro-1,3-benzodioxol-4-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-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117389740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).