8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid

C10H11NO5 — CID 118477229

IUPAC8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid
SMILESCC(=O)c1[nH]c(C(=O)O)c2c1OCCCO2
InChIInChI=1S/C10H11NO5/c1-5(12)6-8-9(7(11-6)10(13)14)16-4-2-3-15-8/h11H,2-4H2,1H3,(H,13,14)
InChIKeyPGEWGCICPRTHHV-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.08
Rot. Bonds2

About 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid

8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid (PubChem CID 118477229) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid.

Molecular Properties

Compound Name8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid
PubChem CID118477229
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid
SMILESCC(=O)c1[nH]c(C(=O)O)c2c1OCCCO2
InChIInChI=1S/C10H11NO5/c1-5(12)6-8-9(7(11-6)10(13)14)16-4-2-3-15-8/h11H,2-4H2,1H3,(H,13,14)
InChIKeyPGEWGCICPRTHHV-UHFFFAOYSA-N
XLogP1.08
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid?
The IUPAC name of 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid (CID 118477229) is 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid.
What is the SMILES notation for 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid?
The canonical SMILES for 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid is CC(=O)c1[nH]c(C(=O)O)c2c1OCCCO2.
What is the InChIKey of 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid?
The InChIKey is PGEWGCICPRTHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5(12)6-8-9(7(11-6)10(13)14)16-4-2-3-15-8/h11H,2-4H2,1H3,(H,13,14).
What are the key properties of 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid?
8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6-carboxylic acid is sourced from PubChem (CID 118477229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).