1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid

C14H15BrClNO3 — CID 64558775

IUPAC1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H15BrClNO3/c15-9-5-6-10(11(16)8-9)13(18)17-7-3-1-2-4-12(17)14(19)20/h5-6,8,12H,1-4,7H2,(H,19,20)
InChIKeyARLFYNGFFWDCGD-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.57
Rot. Bonds2

About 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid

1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid (PubChem CID 64558775) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
PubChem CID64558775
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H15BrClNO3/c15-9-5-6-10(11(16)8-9)13(18)17-7-3-1-2-4-12(17)14(19)20/h5-6,8,12H,1-4,7H2,(H,19,20)
InChIKeyARLFYNGFFWDCGD-UHFFFAOYSA-N
XLogP3.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(3-chloropyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 66462594
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid (CID 64558775) is 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid?
The InChIKey is ARLFYNGFFWDCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/c15-9-5-6-10(11(16)8-9)13(18)17-7-3-1-2-4-12(17)14(19)20/h5-6,8,12H,1-4,7H2,(H,19,20).
What are the key properties of 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid?
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid has a molecular weight of 360.64 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64558775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).