4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid

C13H8Cl2N2O3 — CID 747620

IUPAC4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccnc1
InChIInChI=1S/C13H8Cl2N2O3/c14-10-4-8(9(13(19)20)5-11(10)15)12(18)17-7-2-1-3-16-6-7/h1-6H,(H,17,18)(H,19,20)
InChIKeyOIKGBTHWBTZFIR-UHFFFAOYSA-N
MW311.12 g/mol
LogP3.34
Rot. Bonds3

About 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid

4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid (PubChem CID 747620) has the molecular formula C13H8Cl2N2O3 and a molecular weight of 311.12 g/mol. Its IUPAC name is 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid
PubChem CID747620
Molecular FormulaC13H8Cl2N2O3
Molecular Weight311.12 g/mol
Exact Mass309.99
IUPAC Name4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccnc1
InChIInChI=1S/C13H8Cl2N2O3/c14-10-4-8(9(13(19)20)5-11(10)15)12(18)17-7-2-1-3-16-6-7/h1-6H,(H,17,18)(H,19,20)
InChIKeyOIKGBTHWBTZFIR-UHFFFAOYSA-N
XLogP3.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1085889
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CID 168282801
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CID 3162137
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CID 1085893
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CID 15121199
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CID 686431
CID 686431

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid (CID 747620) is 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccnc1.
What is the InChIKey of 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid?
The InChIKey is OIKGBTHWBTZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3/c14-10-4-8(9(13(19)20)5-11(10)15)12(18)17-7-2-1-3-16-6-7/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid?
4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid has a molecular weight of 311.12 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(pyridin-3-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 747620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).