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

C8H11NO2 — CID 66616050

IUPAC3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole
SMILESCC1COc2c[nH]cc2OC1
InChIInChI=1S/C8H11NO2/c1-6-4-10-7-2-9-3-8(7)11-5-6/h2-3,6,9H,4-5H2,1H3
InChIKeyRATGTOHXIKANMQ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.42
Rot. Bonds

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

3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole (PubChem CID 66616050) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole.

Molecular Properties

Compound Name3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole
PubChem CID66616050
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole
SMILESCC1COc2c[nH]cc2OC1
InChIInChI=1S/C8H11NO2/c1-6-4-10-7-2-9-3-8(7)11-5-6/h2-3,6,9H,4-5H2,1H3
InChIKeyRATGTOHXIKANMQ-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
The IUPAC name of 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole (CID 66616050) is 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole.
What is the SMILES notation for 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
The canonical SMILES for 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole is CC1COc2c[nH]cc2OC1.
What is the InChIKey of 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
The InChIKey is RATGTOHXIKANMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6-4-10-7-2-9-3-8(7)11-5-6/h2-3,6,9H,4-5H2,1H3.
What are the key properties of 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole?
3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole has a molecular weight of 153.18 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole is sourced from PubChem (CID 66616050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).