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

C9H12N4O2 — CID 30033480

IUPAC(5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC(=O)C=C(Nc2nonc2N)C1
InChIInChI=1S/C9H12N4O2/c1-5-2-6(4-7(14)3-5)11-9-8(10)12-15-13-9/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)/t5-/m1/s1
InChIKeyQSFHIGZXGIELSE-RXMQYKEDSA-N
MW208.22 g/mol
LogP0.95
Rot. Bonds2

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

(5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one (PubChem CID 30033480) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one
PubChem CID30033480
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name(5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC(=O)C=C(Nc2nonc2N)C1
InChIInChI=1S/C9H12N4O2/c1-5-2-6(4-7(14)3-5)11-9-8(10)12-15-13-9/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)/t5-/m1/s1
InChIKeyQSFHIGZXGIELSE-RXMQYKEDSA-N
XLogP0.95
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one (CID 30033480) is (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one is C[C@H]1CC(=O)C=C(Nc2nonc2N)C1.
What is the InChIKey of (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one?
The InChIKey is QSFHIGZXGIELSE-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-5-2-6(4-7(14)3-5)11-9-8(10)12-15-13-9/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)/t5-/m1/s1.
What are the key properties of (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one?
(5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one has a molecular weight of 208.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 30033480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).