2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile

C12H12N2O — CID 18458000

IUPAC2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C(C)C)O1
InChIInChI=1S/C12H12N2O/c1-8(2)12-5-10(4-9(3)15-12)11(6-13)7-14/h4-5,8H,1-3H3
InChIKeyKLQMKKYRHRQBRL-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.80
Rot. Bonds1

About 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile

2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile (PubChem CID 18458000) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile
PubChem CID18458000
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C(C)C)O1
InChIInChI=1S/C12H12N2O/c1-8(2)12-5-10(4-9(3)15-12)11(6-13)7-14/h4-5,8H,1-3H3
InChIKeyKLQMKKYRHRQBRL-UHFFFAOYSA-N
XLogP2.80
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile (CID 18458000) is 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C(C)C)O1.
What is the InChIKey of 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile?
The InChIKey is KLQMKKYRHRQBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8(2)12-5-10(4-9(3)15-12)11(6-13)7-14/h4-5,8H,1-3H3.
What are the key properties of 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile?
2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile has a molecular weight of 200.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-propan-2-ylpyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 18458000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).