4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid

C13H13Cl2NO3 — CID 747114

IUPAC4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1
InChIInChI=1S/C13H13Cl2NO3/c14-10-6-8(9(13(18)19)7-11(10)15)12(17)16-4-2-1-3-5-16/h6-7H,1-5H2,(H,18,19)
InChIKeyPXBSZDAXOCABCW-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.32
Rot. Bonds2

About 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid

4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid (PubChem CID 747114) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid
PubChem CID747114
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1
InChIInChI=1S/C13H13Cl2NO3/c14-10-6-8(9(13(18)19)7-11(10)15)12(17)16-4-2-1-3-5-16/h6-7H,1-5H2,(H,18,19)
InChIKeyPXBSZDAXOCABCW-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid (CID 747114) is 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1.
What is the InChIKey of 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid?
The InChIKey is PXBSZDAXOCABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-10-6-8(9(13(18)19)7-11(10)15)12(17)16-4-2-1-3-5-16/h6-7H,1-5H2,(H,18,19).
What are the key properties of 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid?
4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid has a molecular weight of 302.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(piperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 747114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).