2-(2,7-dioxoazepan-1-yl)propanoic acid

C9H13NO4 — CID 43446708

IUPAC2-(2,7-dioxoazepan-1-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C9H13NO4/c1-6(9(13)14)10-7(11)4-2-3-5-8(10)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyRBJBUPVTDISHBQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.39
Rot. Bonds2

About 2-(2,7-dioxoazepan-1-yl)propanoic acid

2-(2,7-dioxoazepan-1-yl)propanoic acid (PubChem CID 43446708) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)propanoic acid
PubChem CID43446708
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(2,7-dioxoazepan-1-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C9H13NO4/c1-6(9(13)14)10-7(11)4-2-3-5-8(10)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyRBJBUPVTDISHBQ-UHFFFAOYSA-N
XLogP0.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-1-yl)propanoic acid?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)propanoic acid (CID 43446708) is 2-(2,7-dioxoazepan-1-yl)propanoic acid.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)propanoic acid?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)propanoic acid is CC(C(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)propanoic acid?
The InChIKey is RBJBUPVTDISHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(9(13)14)10-7(11)4-2-3-5-8(10)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)propanoic acid?
2-(2,7-dioxoazepan-1-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)propanoic acid is sourced from PubChem (CID 43446708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).