(2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one

C19H24N2O3 — CID 160908240

IUPAC(2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one
SMILESCC1=CC(=O)CC(C)(C)O1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(C)(C)C1
InChIInChI=1S/C11H12N2O.C8H12O2/c1-8-5-9(10(7-12)13-4)6-11(2,3)14-8;1-6-4-7(9)5-8(2,3)10-6/h5H,6H2,1-3H3;4H,5H2,1-3H3/b10-9-;
InChIKeySQKSEHPNJVQIRQ-KVVVOXFISA-N
MW328.41 g/mol
LogP4.44
Rot. Bonds

About (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one

(2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one (PubChem CID 160908240) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name(2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one
PubChem CID160908240
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one
SMILESCC1=CC(=O)CC(C)(C)O1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(C)(C)C1
InChIInChI=1S/C11H12N2O.C8H12O2/c1-8-5-9(10(7-12)13-4)6-11(2,3)14-8;1-6-4-7(9)5-8(2,3)10-6/h5H,6H2,1-3H3;4H,5H2,1-3H3/b10-9-;
InChIKeySQKSEHPNJVQIRQ-KVVVOXFISA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one?
The IUPAC name of (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one (CID 160908240) is (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one.
What is the SMILES notation for (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one?
The canonical SMILES for (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one is CC1=CC(=O)CC(C)(C)O1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(C)(C)C1.
What is the InChIKey of (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one?
The InChIKey is SQKSEHPNJVQIRQ-KVVVOXFISA-N. The full InChI is InChI=1S/C11H12N2O.C8H12O2/c1-8-5-9(10(7-12)13-4)6-11(2,3)14-8;1-6-4-7(9)5-8(2,3)10-6/h5H,6H2,1-3H3;4H,5H2,1-3H3/b10-9-;.
What are the key properties of (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one?
(2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one has a molecular weight of 328.41 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-(2,2,6-trimethyl-3H-pyran-4-ylidene)acetonitrile;2,2,6-trimethyl-3H-pyran-4-one is sourced from PubChem (CID 160908240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).