6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid

C13H17BrN2O4 — CID 43245242

IUPAC6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BrN2O4/c14-10-5-6-12(18)16(8-10)9-11(17)15-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2,(H,15,17)(H,19,20)
InChIKeyDPHZUJRFDUYAFQ-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.37
Rot. Bonds8

About 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid

6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid (PubChem CID 43245242) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid
PubChem CID43245242
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BrN2O4/c14-10-5-6-12(18)16(8-10)9-11(17)15-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2,(H,15,17)(H,19,20)
InChIKeyDPHZUJRFDUYAFQ-UHFFFAOYSA-N
XLogP1.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid (CID 43245242) is 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid?
The InChIKey is DPHZUJRFDUYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-10-5-6-12(18)16(8-10)9-11(17)15-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2,(H,15,17)(H,19,20).
What are the key properties of 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid?
6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 43245242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).