(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C10H14N2O2 — CID 10726472

IUPAC(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCC(C)=CCN1NC(=O)[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C10H14N2O2/c1-6(2)3-4-12-10(14)8-5-7(8)9(13)11-12/h3,7-8H,4-5H2,1-2H3,(H,11,13)/t7-,8+/m1/s1
InChIKeyRHUNXYAQAOIYCL-SFYZADRCSA-N
MW194.23 g/mol
LogP0.46
Rot. Bonds2

About (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 10726472) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID10726472
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCC(C)=CCN1NC(=O)[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C10H14N2O2/c1-6(2)3-4-12-10(14)8-5-7(8)9(13)11-12/h3,7-8H,4-5H2,1-2H3,(H,11,13)/t7-,8+/m1/s1
InChIKeyRHUNXYAQAOIYCL-SFYZADRCSA-N
XLogP0.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Prop-2-enyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10630894
3-Butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10773775
(+/-)-3-(2-Methyl-2-propen-1-yl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10821240
(+/-)-3-Isobutyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936397
3-(3-Methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85247290
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 10726472) is (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is CC(C)=CCN1NC(=O)[C@@H]2C[C@@H]2C1=O.
What is the InChIKey of (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is RHUNXYAQAOIYCL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-6(2)3-4-12-10(14)8-5-7(8)9(13)11-12/h3,7-8H,4-5H2,1-2H3,(H,11,13)/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 194.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 10726472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).