5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid

C13H15BrClNO3 — CID 113402887

IUPAC5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H15BrClNO3/c1-8(4-2-7-11(17)18)16-13(19)9-5-3-6-10(14)12(9)15/h3,5-6,8H,2,4,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyMWMZHZLJIVCZQM-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.48
Rot. Bonds6

About 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid

5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid (PubChem CID 113402887) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
PubChem CID113402887
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H15BrClNO3/c1-8(4-2-7-11(17)18)16-13(19)9-5-3-6-10(14)12(9)15/h3,5-6,8H,2,4,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyMWMZHZLJIVCZQM-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,3-dichlorobenzoyl)amino]hexanoic acid
CID 82854179
3-bromo-2-chloro-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 103990835
3-bromo-2-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103975283
3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 113362656
ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
CID 122136457
5-[(2-fluorobenzoyl)amino]hexanoic acid
CID 82855274
5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid
CID 82854455
3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
CID 107956694
3-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107860048
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004845
5-[(2-tert-butylbenzoyl)amino]hexanoic acid
CID 82845775
3-bromo-2-chloro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103994641

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid?
The IUPAC name of 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid (CID 113402887) is 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid?
The canonical SMILES for 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid?
The InChIKey is MWMZHZLJIVCZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-8(4-2-7-11(17)18)16-13(19)9-5-3-6-10(14)12(9)15/h3,5-6,8H,2,4,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid?
5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 113402887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).