8-[(2-bromobenzoyl)amino]octanoic acid

C15H20BrNO3 — CID 10807216

IUPAC8-[(2-bromobenzoyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrNO3/c16-13-9-6-5-8-12(13)15(20)17-11-7-3-1-2-4-10-14(18)19/h5-6,8-9H,1-4,7,10-11H2,(H,17,20)(H,18,19)
InChIKeyGQHQLCIZJHSPAY-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.60
Rot. Bonds9

About 8-[(2-bromobenzoyl)amino]octanoic acid

8-[(2-bromobenzoyl)amino]octanoic acid (PubChem CID 10807216) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 8-[(2-bromobenzoyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(2-bromobenzoyl)amino]octanoic acid
PubChem CID10807216
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name8-[(2-bromobenzoyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrNO3/c16-13-9-6-5-8-12(13)15(20)17-11-7-3-1-2-4-10-14(18)19/h5-6,8-9H,1-4,7,10-11H2,(H,17,20)(H,18,19)
InChIKeyGQHQLCIZJHSPAY-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
CID 107948926
7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
CID 120524022
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
disodium;ethanol;hydride;10-[(2-hydroxybenzoyl)amino]decanoic acid
CID 173066251
6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
CID 43091720
5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
CID 62033399
6-[[2-[2-(methylamino)ethyl]benzoyl]amino]hexanoic acid
CID 104547644
2-bromo-N-(3-methylsulfinylpropyl)benzamide
CID 115619981
2-bromo-N-(2-chloroethyl)benzamide
CID 12793324

Frequently Asked Questions

What is the IUPAC name of 8-[(2-bromobenzoyl)amino]octanoic acid?
The IUPAC name of 8-[(2-bromobenzoyl)amino]octanoic acid (CID 10807216) is 8-[(2-bromobenzoyl)amino]octanoic acid.
What is the SMILES notation for 8-[(2-bromobenzoyl)amino]octanoic acid?
The canonical SMILES for 8-[(2-bromobenzoyl)amino]octanoic acid is O=C(O)CCCCCCCNC(=O)c1ccccc1Br.
What is the InChIKey of 8-[(2-bromobenzoyl)amino]octanoic acid?
The InChIKey is GQHQLCIZJHSPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-13-9-6-5-8-12(13)15(20)17-11-7-3-1-2-4-10-14(18)19/h5-6,8-9H,1-4,7,10-11H2,(H,17,20)(H,18,19).
What are the key properties of 8-[(2-bromobenzoyl)amino]octanoic acid?
8-[(2-bromobenzoyl)amino]octanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-bromobenzoyl)amino]octanoic acid is sourced from PubChem (CID 10807216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).