6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile

C12H14N4O2 — CID 91897897

IUPAC6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C2(CCOCC2)C1C#N
InChIInChI=1S/C12H14N4O2/c1-7-9-11(16-15-7)18-10(14)8(6-13)12(9)2-4-17-5-3-12/h8,14H,2-5H2,1H3,(H,15,16)/b14-10-
InChIKeyKNZOIWSORNHSKH-UVTDQMKNSA-N
MW246.27 g/mol
LogP1.28
Rot. Bonds

About 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile

6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile (PubChem CID 91897897) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile.

Molecular Properties

Compound Name6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile
PubChem CID91897897
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C2(CCOCC2)C1C#N
InChIInChI=1S/C12H14N4O2/c1-7-9-11(16-15-7)18-10(14)8(6-13)12(9)2-4-17-5-3-12/h8,14H,2-5H2,1H3,(H,15,16)/b14-10-
InChIKeyKNZOIWSORNHSKH-UVTDQMKNSA-N
XLogP1.28
TPSA94.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile?
The IUPAC name of 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile (CID 91897897) is 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile.
What is the SMILES notation for 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile?
The canonical SMILES for 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile is [H]/N=C1\Oc2n[nH]c(C)c2C2(CCOCC2)C1C#N.
What is the InChIKey of 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile?
The InChIKey is KNZOIWSORNHSKH-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-9-11(16-15-7)18-10(14)8(6-13)12(9)2-4-17-5-3-12/h8,14H,2-5H2,1H3,(H,15,16)/b14-10-.
What are the key properties of 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile?
6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile is sourced from PubChem (CID 91897897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).