8-[(4-bromobenzoyl)amino]octanoic acid

C15H20BrNO3 — CID 10641028

IUPAC8-[(4-bromobenzoyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c16-13-9-7-12(8-10-13)15(20)17-11-5-3-1-2-4-6-14(18)19/h7-10H,1-6,11H2,(H,17,20)(H,18,19)
InChIKeyVTPOKFBRNRFGKF-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.60
Rot. Bonds9

About 8-[(4-bromobenzoyl)amino]octanoic acid

8-[(4-bromobenzoyl)amino]octanoic acid (PubChem CID 10641028) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 8-[(4-bromobenzoyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(4-bromobenzoyl)amino]octanoic acid
PubChem CID10641028
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name8-[(4-bromobenzoyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c16-13-9-7-12(8-10-13)15(20)17-11-5-3-1-2-4-6-14(18)19/h7-10H,1-6,11H2,(H,17,20)(H,18,19)
InChIKeyVTPOKFBRNRFGKF-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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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromobenzoyl)amino]octanoic acid?
The IUPAC name of 8-[(4-bromobenzoyl)amino]octanoic acid (CID 10641028) is 8-[(4-bromobenzoyl)amino]octanoic acid.
What is the SMILES notation for 8-[(4-bromobenzoyl)amino]octanoic acid?
The canonical SMILES for 8-[(4-bromobenzoyl)amino]octanoic acid is O=C(O)CCCCCCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 8-[(4-bromobenzoyl)amino]octanoic acid?
The InChIKey is VTPOKFBRNRFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-13-9-7-12(8-10-13)15(20)17-11-5-3-1-2-4-6-14(18)19/h7-10H,1-6,11H2,(H,17,20)(H,18,19).
What are the key properties of 8-[(4-bromobenzoyl)amino]octanoic acid?
8-[(4-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-[(4-bromobenzoyl)amino]octanoic acid is sourced from PubChem (CID 10641028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).