(3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

C11H10N4O2 — CID 137479997

IUPAC(3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#CN1CC[C@@]2(C1)Oc1ncccc1NC2=O
InChIInChI=1S/C11H10N4O2/c12-7-15-5-3-11(6-15)10(16)14-8-2-1-4-13-9(8)17-11/h1-2,4H,3,5-6H2,(H,14,16)/t11-/m0/s1
InChIKeyVNNWQCNZXZGJPE-NSHDSACASA-N
MW230.23 g/mol
LogP0.34
Rot. Bonds

About (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

(3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479997) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name(3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479997
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name(3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#CN1CC[C@@]2(C1)Oc1ncccc1NC2=O
InChIInChI=1S/C11H10N4O2/c12-7-15-5-3-11(6-15)10(16)14-8-2-1-4-13-9(8)17-11/h1-2,4H,3,5-6H2,(H,14,16)/t11-/m0/s1
InChIKeyVNNWQCNZXZGJPE-NSHDSACASA-N
XLogP0.34
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479997) is (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is N#CN1CC[C@@]2(C1)Oc1ncccc1NC2=O.
What is the InChIKey of (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is VNNWQCNZXZGJPE-NSHDSACASA-N. The full InChI is InChI=1S/C11H10N4O2/c12-7-15-5-3-11(6-15)10(16)14-8-2-1-4-13-9(8)17-11/h1-2,4H,3,5-6H2,(H,14,16)/t11-/m0/s1.
What are the key properties of (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
(3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 230.23 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).