4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid

C17H13Cl2NO2 — CID 125462107

IUPAC4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid
SMILESO=C(O)c1ccc(C23CC(c4cc(Cl)nc(Cl)c4)(C2)C3)cc1
InChIInChI=1S/C17H13Cl2NO2/c18-13-5-12(6-14(19)20-13)17-7-16(8-17,9-17)11-3-1-10(2-4-11)15(21)22/h1-6H,7-9H2,(H,21,22)
InChIKeyXPXVRNMOIALSIP-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.46
Rot. Bonds3

About 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid

4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid (PubChem CID 125462107) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid
PubChem CID125462107
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid
SMILESO=C(O)c1ccc(C23CC(c4cc(Cl)nc(Cl)c4)(C2)C3)cc1
InChIInChI=1S/C17H13Cl2NO2/c18-13-5-12(6-14(19)20-13)17-7-16(8-17,9-17)11-3-1-10(2-4-11)15(21)22/h1-6H,7-9H2,(H,21,22)
InChIKeyXPXVRNMOIALSIP-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid (CID 125462107) is 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid is O=C(O)c1ccc(C23CC(c4cc(Cl)nc(Cl)c4)(C2)C3)cc1.
What is the InChIKey of 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid?
The InChIKey is XPXVRNMOIALSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c18-13-5-12(6-14(19)20-13)17-7-16(8-17,9-17)11-3-1-10(2-4-11)15(21)22/h1-6H,7-9H2,(H,21,22).
What are the key properties of 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid?
4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid has a molecular weight of 334.20 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichloro-4-pyridinyl)-1-bicyclo[1.1.1]pentanyl]benzoic acid is sourced from PubChem (CID 125462107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).