(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile

C9H12N2O2 — CID 11286818

IUPAC(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile
SMILESCC(C)C1=N[C@@](C)(C#N)COC1=O
InChIInChI=1S/C9H12N2O2/c1-6(2)7-8(12)13-5-9(3,4-10)11-7/h6H,5H2,1-3H3/t9-/m0/s1
InChIKeyKNSPSWLHHSHZFV-VIFPVBQESA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds1

About (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile

(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile (PubChem CID 11286818) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile
PubChem CID11286818
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile
SMILESCC(C)C1=N[C@@](C)(C#N)COC1=O
InChIInChI=1S/C9H12N2O2/c1-6(2)7-8(12)13-5-9(3,4-10)11-7/h6H,5H2,1-3H3/t9-/m0/s1
InChIKeyKNSPSWLHHSHZFV-VIFPVBQESA-N
XLogP0.92
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

Ethyl 2-cyano-3-methyliminobutanoate
CID 57021844
3,3-dimethyl-5-propan-2-yl-2H-1,4-oxazin-6-one
CID 86227487

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile?
The IUPAC name of (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile (CID 11286818) is (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile.
What is the SMILES notation for (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile?
The canonical SMILES for (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile is CC(C)C1=N[C@@](C)(C#N)COC1=O.
What is the InChIKey of (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile?
The InChIKey is KNSPSWLHHSHZFV-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(2)7-8(12)13-5-9(3,4-10)11-7/h6H,5H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile?
(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile is sourced from PubChem (CID 11286818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).