6-[(4-bromobenzoyl)amino]hexanoic acid

C13H16BrNO3 — CID 2054805

IUPAC6-[(4-bromobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c14-11-7-5-10(6-8-11)13(18)15-9-3-1-2-4-12(16)17/h5-8H,1-4,9H2,(H,15,18)(H,16,17)
InChIKeyBHPARCQOYICZJO-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.82
Rot. Bonds7

About 6-[(4-bromobenzoyl)amino]hexanoic acid

6-[(4-bromobenzoyl)amino]hexanoic acid (PubChem CID 2054805) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 6-[(4-bromobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-bromobenzoyl)amino]hexanoic acid
PubChem CID2054805
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name6-[(4-bromobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c14-11-7-5-10(6-8-11)13(18)15-9-3-1-2-4-12(16)17/h5-8H,1-4,9H2,(H,15,18)(H,16,17)
InChIKeyBHPARCQOYICZJO-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.82
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 6-[(4-bromobenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-bromobenzoyl)amino]hexanoic acid (CID 2054805) is 6-[(4-bromobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-bromobenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-bromobenzoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 6-[(4-bromobenzoyl)amino]hexanoic acid?
The InChIKey is BHPARCQOYICZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-11-7-5-10(6-8-11)13(18)15-9-3-1-2-4-12(16)17/h5-8H,1-4,9H2,(H,15,18)(H,16,17).
What are the key properties of 6-[(4-bromobenzoyl)amino]hexanoic acid?
6-[(4-bromobenzoyl)amino]hexanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 2054805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).