2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene

C5H5NO — CID 148504766

IUPAC2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene
SMILESCC1=C=NC=CO1
InChIInChI=1S/C5H5NO/c1-5-4-6-2-3-7-5/h2-3H,1H3
InChIKeyMLIVFSGRSKHDGE-UHFFFAOYSA-N
MW95.10 g/mol
LogP1.06
Rot. Bonds

About 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene

2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene (PubChem CID 148504766) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene.

Molecular Properties

Compound Name2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene
PubChem CID148504766
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene
SMILESCC1=C=NC=CO1
InChIInChI=1S/C5H5NO/c1-5-4-6-2-3-7-5/h2-3H,1H3
InChIKeyMLIVFSGRSKHDGE-UHFFFAOYSA-N
XLogP1.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethane;2-methyl-1-oxa-3-azacyclohexa-2,4,5-triene
CID 143347187
2-Methyl-1-oxa-4-azacyclohexa-2,4,5-triene
CID 154530732
2-Methyl-1-oxa-3-azacyclohexa-2,4,5-triene
CID 143347188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene?
The IUPAC name of 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene (CID 148504766) is 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene.
What is the SMILES notation for 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene?
The canonical SMILES for 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene is CC1=C=NC=CO1.
What is the InChIKey of 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene?
The InChIKey is MLIVFSGRSKHDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-5-4-6-2-3-7-5/h2-3H,1H3.
What are the key properties of 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene?
2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene has a molecular weight of 95.10 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxa-4-azacyclohexa-2,3,5-triene is sourced from PubChem (CID 148504766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).