(1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one

C7H10N2O — CID 157244353

IUPAC(1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC1=C(C)C2N[C@H]2C(=O)N1
InChIInChI=1S/C7H10N2O/c1-3-4(2)8-7(10)6-5(3)9-6/h5-6,9H,1-2H3,(H,8,10)/t5?,6-/m1/s1
InChIKeyAVORQKKPXPEPED-PRJDIBJQSA-N
MW138.17 g/mol
LogP-0.25
Rot. Bonds

About (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one

(1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 157244353) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID157244353
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name(1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC1=C(C)C2N[C@H]2C(=O)N1
InChIInChI=1S/C7H10N2O/c1-3-4(2)8-7(10)6-5(3)9-6/h5-6,9H,1-2H3,(H,8,10)/t5?,6-/m1/s1
InChIKeyAVORQKKPXPEPED-PRJDIBJQSA-N
XLogP-0.25
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one
CID 167003093
2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone
CID 73190234
3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
(4R)-3,3,4-trimethylazetidin-2-one
CID 59064361
5-methoxy-1,3-diazinane-2,4,6-trione
CID 15001716
3-hydroxy-5,6-dimethyl-4-propan-2-yl-1,3-dihydropyrazin-2-one
CID 163611020
8-hydroxy-3,4,5,7,8,9-hexahydropurine-2,6-dione
CID 75275021
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23039099
4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 15773209
10-acetyl-9-methyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6-carboxamide
CID 3567005
1-deuterio-4,5-dimethylimidazolidin-2-one
CID 139901387
(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 24884185

Frequently Asked Questions

What is the IUPAC name of (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one (CID 157244353) is (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one is CC1=C(C)C2N[C@H]2C(=O)N1.
What is the InChIKey of (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is AVORQKKPXPEPED-PRJDIBJQSA-N. The full InChI is InChI=1S/C7H10N2O/c1-3-4(2)8-7(10)6-5(3)9-6/h5-6,9H,1-2H3,(H,8,10)/t5?,6-/m1/s1.
What are the key properties of (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one?
(1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 138.17 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,5-dimethyl-3,7-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 157244353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).