2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid

C13H13ClO4 — CID 117425149

IUPAC2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C13H13ClO4/c14-9-3-8-6-17-7-18-12(8)10(4-9)13(1-2-13)5-11(15)16/h3-4H,1-2,5-7H2,(H,15,16)
InChIKeyZQVTYWZUWGAHMT-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.71
Rot. Bonds3

About 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid

2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid (PubChem CID 117425149) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
PubChem CID117425149
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C13H13ClO4/c14-9-3-8-6-17-7-18-12(8)10(4-9)13(1-2-13)5-11(15)16/h3-4H,1-2,5-7H2,(H,15,16)
InChIKeyZQVTYWZUWGAHMT-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
CID 117454296
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
2-[1-(5-chloro-2-methoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117389898
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
2-chloro-N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylacetamide
CID 110274497
6-chloro-4H-1,3-benzodioxine-8-carbaldehyde
CID 3973413
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid (CID 117425149) is 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2cc(Cl)cc3c2OCOC3)CC1.
What is the InChIKey of 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid?
The InChIKey is ZQVTYWZUWGAHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-9-3-8-6-17-7-18-12(8)10(4-9)13(1-2-13)5-11(15)16/h3-4H,1-2,5-7H2,(H,15,16).
What are the key properties of 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid?
2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid has a molecular weight of 268.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117425149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).