3-(azocan-1-yl)-5-bromobenzoic acid

C14H18BrNO2 — CID 102822660

IUPAC3-(azocan-1-yl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCCCCCC2)c1
InChIInChI=1S/C14H18BrNO2/c15-12-8-11(14(17)18)9-13(10-12)16-6-4-2-1-3-5-7-16/h8-10H,1-7H2,(H,17,18)
InChIKeyVODXBDLCCOQBQR-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.92
Rot. Bonds2

About 3-(azocan-1-yl)-5-bromobenzoic acid

3-(azocan-1-yl)-5-bromobenzoic acid (PubChem CID 102822660) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-(azocan-1-yl)-5-bromobenzoic acid.

Molecular Properties

Compound Name3-(azocan-1-yl)-5-bromobenzoic acid
PubChem CID102822660
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-(azocan-1-yl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCCCCCC2)c1
InChIInChI=1S/C14H18BrNO2/c15-12-8-11(14(17)18)9-13(10-12)16-6-4-2-1-3-5-7-16/h8-10H,1-7H2,(H,17,18)
InChIKeyVODXBDLCCOQBQR-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
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3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
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3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
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3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 102823449
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
CID 102970726
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 102822945
3-bromo-5-(piperidin-1-ylamino)benzoic acid
CID 102823286
1-(3-acetyl-5-pyrrolidin-1-ylphenyl)ethanone
CID 168514235
1-(3-bromo-5-methylphenyl)pyrrolidine
CID 53216985

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-5-bromobenzoic acid?
The IUPAC name of 3-(azocan-1-yl)-5-bromobenzoic acid (CID 102822660) is 3-(azocan-1-yl)-5-bromobenzoic acid.
What is the SMILES notation for 3-(azocan-1-yl)-5-bromobenzoic acid?
The canonical SMILES for 3-(azocan-1-yl)-5-bromobenzoic acid is O=C(O)c1cc(Br)cc(N2CCCCCCC2)c1.
What is the InChIKey of 3-(azocan-1-yl)-5-bromobenzoic acid?
The InChIKey is VODXBDLCCOQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-8-11(14(17)18)9-13(10-12)16-6-4-2-1-3-5-7-16/h8-10H,1-7H2,(H,17,18).
What are the key properties of 3-(azocan-1-yl)-5-bromobenzoic acid?
3-(azocan-1-yl)-5-bromobenzoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-5-bromobenzoic acid is sourced from PubChem (CID 102822660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).