4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole

C8H11NO2 — CID 69245395

IUPAC4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole
SMILESCC1CCOc2c[nH]cc2O1
InChIInChI=1S/C8H11NO2/c1-6-2-3-10-7-4-9-5-8(7)11-6/h4-6,9H,2-3H2,1H3
InChIKeyXBINXFJTIRBYJX-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.56
Rot. Bonds

About 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole

4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole (PubChem CID 69245395) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole.

Molecular Properties

Compound Name4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole
PubChem CID69245395
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole
SMILESCC1CCOc2c[nH]cc2O1
InChIInChI=1S/C8H11NO2/c1-6-2-3-10-7-4-9-5-8(7)11-6/h4-6,9H,2-3H2,1H3
InChIKeyXBINXFJTIRBYJX-UHFFFAOYSA-N
XLogP1.56
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
The IUPAC name of 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole (CID 69245395) is 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole.
What is the SMILES notation for 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
The canonical SMILES for 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole is CC1CCOc2c[nH]cc2O1.
What is the InChIKey of 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
The InChIKey is XBINXFJTIRBYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6-2-3-10-7-4-9-5-8(7)11-6/h4-6,9H,2-3H2,1H3.
What are the key properties of 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole has a molecular weight of 153.18 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole is sourced from PubChem (CID 69245395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).