3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

C10H14N4O2 — CID 30033483

IUPAC3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2nonc2N)C1
InChIInChI=1S/C10H14N4O2/c1-10(2)4-6(3-7(15)5-10)12-9-8(11)13-16-14-9/h3H,4-5H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyBTKQFVAEHCIANN-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.34
Rot. Bonds2

About 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 30033483) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID30033483
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2nonc2N)C1
InChIInChI=1S/C10H14N4O2/c1-10(2)4-6(3-7(15)5-10)12-9-8(11)13-16-14-9/h3H,4-5H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyBTKQFVAEHCIANN-UHFFFAOYSA-N
XLogP1.34
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one (CID 30033483) is 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2nonc2N)C1.
What is the InChIKey of 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BTKQFVAEHCIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-10(2)4-6(3-7(15)5-10)12-9-8(11)13-16-14-9/h3H,4-5H2,1-2H3,(H2,11,13)(H,12,14).
What are the key properties of 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 222.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 30033483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).