2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid

C14H16Cl2O2 — CID 79015259

IUPAC2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H16Cl2O2/c15-9-6-7-13(16)12(8-9)10-4-2-1-3-5-11(10)14(17)18/h6-8,10-11H,1-5H2,(H,17,18)
InChIKeyRITRMYPKBABYLG-UHFFFAOYSA-N
MW287.19 g/mol
LogP4.74
Rot. Bonds2

About 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid

2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid (PubChem CID 79015259) has the molecular formula C14H16Cl2O2 and a molecular weight of 287.19 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
PubChem CID79015259
Molecular FormulaC14H16Cl2O2
Molecular Weight287.19 g/mol
Exact Mass286.05
IUPAC Name2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H16Cl2O2/c15-9-6-7-13(16)12(8-9)10-4-2-1-3-5-11(10)14(17)18/h6-8,10-11H,1-5H2,(H,17,18)
InChIKeyRITRMYPKBABYLG-UHFFFAOYSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(2,5-dichlorophenyl)cyclohexyl]acetic acid
CID 82250027
2-(2-amino-5-chloro-3-pyridinyl)cycloheptane-1-carboxylic acid
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2-(2,5-dichlorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 55182248
2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid
CID 81008326
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
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CID 63512302
2-(5-bromo-2-fluorophenyl)cyclopentane-1-carboxylic acid
CID 81007752
trans-(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 96658212
7-chloro-1-cyclopentyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057981
(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
CID 96561046
(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide
CID 129364758
2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid
CID 81008451

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid (CID 79015259) is 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid?
The InChIKey is RITRMYPKBABYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O2/c15-9-6-7-13(16)12(8-9)10-4-2-1-3-5-11(10)14(17)18/h6-8,10-11H,1-5H2,(H,17,18).
What are the key properties of 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid?
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid has a molecular weight of 287.19 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79015259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).