ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate

C13H13ClO4 — CID 105426487

IUPACethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C13H13ClO4/c1-2-16-12(15)13(3-4-13)8-5-10-11(6-9(8)14)18-7-17-10/h5-6H,2-4,7H2,1H3
InChIKeyKTOGJSIFHPXHQI-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.66
Rot. Bonds3

About ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate

ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate (PubChem CID 105426487) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
PubChem CID105426487
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C13H13ClO4/c1-2-16-12(15)13(3-4-13)8-5-10-11(6-9(8)14)18-7-17-10/h5-6H,2-4,7H2,1H3
InChIKeyKTOGJSIFHPXHQI-UHFFFAOYSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
CID 116963940
ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
CID 67387984
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
CID 170796298
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
CID 169092736
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate (CID 105426487) is ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2cc3c(cc2Cl)OCO3)CC1.
What is the InChIKey of ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is KTOGJSIFHPXHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-2-16-12(15)13(3-4-13)8-5-10-11(6-9(8)14)18-7-17-10/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 105426487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).