2-(azepan-1-yl)-3,5-dichlorobenzoic acid

C13H15Cl2NO2 — CID 79687478

IUPAC2-(azepan-1-yl)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1N1CCCCCC1
InChIInChI=1S/C13H15Cl2NO2/c14-9-7-10(13(17)18)12(11(15)8-9)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyCZTOIZNTUUICOV-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.07
Rot. Bonds2

About 2-(azepan-1-yl)-3,5-dichlorobenzoic acid

2-(azepan-1-yl)-3,5-dichlorobenzoic acid (PubChem CID 79687478) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-3,5-dichlorobenzoic acid
PubChem CID79687478
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name2-(azepan-1-yl)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1N1CCCCCC1
InChIInChI=1S/C13H15Cl2NO2/c14-9-7-10(13(17)18)12(11(15)8-9)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyCZTOIZNTUUICOV-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 79686946
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
5-methyl-2-piperidin-1-ylbenzene-1,3-dicarboxylic acid
CID 174667046
3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
CID 168515668
3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid
CID 79679629
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43516097
tetrakis(3,5-dichloro-2-hydroxybenzoic acid);titanium
CID 170560520
(Z)-3-(3,5-dichloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170877783

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3,5-dichlorobenzoic acid?
The IUPAC name of 2-(azepan-1-yl)-3,5-dichlorobenzoic acid (CID 79687478) is 2-(azepan-1-yl)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-(azepan-1-yl)-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3,5-dichlorobenzoic acid?
The InChIKey is CZTOIZNTUUICOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-9-7-10(13(17)18)12(11(15)8-9)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18).
What are the key properties of 2-(azepan-1-yl)-3,5-dichlorobenzoic acid?
2-(azepan-1-yl)-3,5-dichlorobenzoic acid has a molecular weight of 288.17 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 79687478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).