1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one

C6H8N2O — CID 10725341

IUPAC1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one
SMILESCC12C=CC1NC(=O)N2
InChIInChI=1S/C6H8N2O/c1-6-3-2-4(6)7-5(9)8-6/h2-4H,1H3,(H2,7,8,9)
InChIKeyOFUSJDMYHUVGMQ-UHFFFAOYSA-N
MW124.14 g/mol
LogP-0.00
Rot. Bonds

About 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one

1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one (PubChem CID 10725341) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one.

Molecular Properties

Compound Name1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one
PubChem CID10725341
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one
SMILESCC12C=CC1NC(=O)N2
InChIInChI=1S/C6H8N2O/c1-6-3-2-4(6)7-5(9)8-6/h2-4H,1H3,(H2,7,8,9)
InChIKeyOFUSJDMYHUVGMQ-UHFFFAOYSA-N
XLogP-0.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-(aminomethyl)-4,5-dimethylimidazolidin-2-one
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(5S)-5-methyl-5-[[(2S)-pyrrolidin-2-yl]methyl]imidazolidine-2,4-dione
CID 99978559
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(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475
(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 101212572
(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one?
The IUPAC name of 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one (CID 10725341) is 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one.
What is the SMILES notation for 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one?
The canonical SMILES for 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one is CC12C=CC1NC(=O)N2.
What is the InChIKey of 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one?
The InChIKey is OFUSJDMYHUVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6-3-2-4(6)7-5(9)8-6/h2-4H,1H3,(H2,7,8,9).
What are the key properties of 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one?
1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one has a molecular weight of 124.14 g/mol, XLogP of -0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-diazabicyclo[3.2.0]hept-6-en-3-one is sourced from PubChem (CID 10725341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).