3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene

C8H9NO — CID 101120038

IUPAC3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene
SMILESCOCC1=C=NC=CC=C1
InChIInChI=1S/C8H9NO/c1-10-7-8-4-2-3-5-9-6-8/h2-5H,7H2,1H3
InChIKeyWFXDSAUGZCMROP-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.31
Rot. Bonds2

About 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene

3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene (PubChem CID 101120038) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene
PubChem CID101120038
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene
SMILESCOCC1=C=NC=CC=C1
InChIInChI=1S/C8H9NO/c1-10-7-8-4-2-3-5-9-6-8/h2-5H,7H2,1H3
InChIKeyWFXDSAUGZCMROP-UHFFFAOYSA-N
XLogP1.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene (CID 101120038) is 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene is COCC1=C=NC=CC=C1.
What is the InChIKey of 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene?
The InChIKey is WFXDSAUGZCMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-10-7-8-4-2-3-5-9-6-8/h2-5H,7H2,1H3.
What are the key properties of 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene?
3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene has a molecular weight of 135.17 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-azacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 101120038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).