1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid

C13H13ClO4 — CID 117425109

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c3c2OCCCO3)CC1
InChIInChI=1S/C13H13ClO4/c14-9-3-2-8(13(4-5-13)12(15)16)10-11(9)18-7-1-6-17-10/h2-3H,1,4-7H2,(H,15,16)
InChIKeyMYOUSNZNJDESFN-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.62
Rot. Bonds2

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid (PubChem CID 117425109) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
PubChem CID117425109
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c3c2OCCCO3)CC1
InChIInChI=1S/C13H13ClO4/c14-9-3-2-8(13(4-5-13)12(15)16)10-11(9)18-7-1-6-17-10/h2-3H,1,4-7H2,(H,15,16)
InChIKeyMYOUSNZNJDESFN-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
CID 117422974
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
CID 83672373
1-(2,5-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 83711945
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropane-1-carboxylic acid
CID 117429567
1-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117373353

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid (CID 117425109) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(Cl)c3c2OCCCO3)CC1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid?
The InChIKey is MYOUSNZNJDESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-9-3-2-8(13(4-5-13)12(15)16)10-11(9)18-7-1-6-17-10/h2-3H,1,4-7H2,(H,15,16).
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117425109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).