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

C12H11Cl2NO3 — CID 1121529

IUPAC4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H11Cl2NO3/c13-9-5-7(8(12(17)18)6-10(9)14)11(16)15-3-1-2-4-15/h5-6H,1-4H2,(H,17,18)
InChIKeyUPFSLVQIPVPNCA-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.93
Rot. Bonds2

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

4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid (PubChem CID 1121529) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid
PubChem CID1121529
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H11Cl2NO3/c13-9-5-7(8(12(17)18)6-10(9)14)11(16)15-3-1-2-4-15/h5-6H,1-4H2,(H,17,18)
InChIKeyUPFSLVQIPVPNCA-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4,5-Dichloro-2-[(dibenzylamino)carbonyl]benzoic acid
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CID 712315
2,3,4,5-Tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid
CID 1099299
4,5-Dichloro-2-(morpholin-4-ylcarbonyl)benzoic acid
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2-(Pyrrolidine-1-carbonyl)benzoic acid
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2-Tert-butyl-5-chloro-3-hydroxyisoindolin-1-one
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2,3,4,5-Tetrachloro-6-((dihexylamino)carbonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid (CID 1121529) is 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1.
What is the InChIKey of 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is UPFSLVQIPVPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-9-5-7(8(12(17)18)6-10(9)14)11(16)15-3-1-2-4-15/h5-6H,1-4H2,(H,17,18).
What are the key properties of 4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid?
4,5-dichloro-2-(pyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 288.13 g/mol, XLogP of 2.93, 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-(pyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 1121529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).