3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid

C15H18BrNO3 — CID 102766078

IUPAC3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCCCC2=O)c(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-13-9-11(15(19)20)6-7-12(13)10-17-8-4-2-1-3-5-14(17)18/h6-7,9H,1-5,8,10H2,(H,19,20)
InChIKeyUALAIMOINQGHCV-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid

3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid (PubChem CID 102766078) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
PubChem CID102766078
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCCCC2=O)c(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-13-9-11(15(19)20)6-7-12(13)10-17-8-4-2-1-3-5-14(17)18/h6-7,9H,1-5,8,10H2,(H,19,20)
InChIKeyUALAIMOINQGHCV-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
4-[(2-oxopyrrolidin-1-yl)methyl]-3-phenylmethoxybenzoic acid
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3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
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3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid
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3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
CID 102766189
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CID 102768228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid (CID 102766078) is 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCCCCCC2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid?
The InChIKey is UALAIMOINQGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-9-11(15(19)20)6-7-12(13)10-17-8-4-2-1-3-5-14(17)18/h6-7,9H,1-5,8,10H2,(H,19,20).
What are the key properties of 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid?
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102766078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).