7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid

C14H19BrN2O4 — CID 43359018

IUPAC7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H19BrN2O4/c15-11-6-7-13(19)17(9-11)10-12(18)16-8-4-2-1-3-5-14(20)21/h6-7,9H,1-5,8,10H2,(H,16,18)(H,20,21)
InChIKeySBPBNYRCPQSRKT-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.76
Rot. Bonds9

About 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid

7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid (PubChem CID 43359018) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid
PubChem CID43359018
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H19BrN2O4/c15-11-6-7-13(19)17(9-11)10-12(18)16-8-4-2-1-3-5-14(20)21/h6-7,9H,1-5,8,10H2,(H,16,18)(H,20,21)
InChIKeySBPBNYRCPQSRKT-UHFFFAOYSA-N
XLogP1.76
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.76
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 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid (CID 43359018) is 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid?
The InChIKey is SBPBNYRCPQSRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c15-11-6-7-13(19)17(9-11)10-12(18)16-8-4-2-1-3-5-14(20)21/h6-7,9H,1-5,8,10H2,(H,16,18)(H,20,21).
What are the key properties of 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid?
7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid has a molecular weight of 359.22 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 43359018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).