4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine

C13H15N3O — CID 59012858

IUPAC4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCOC)C(C)=C1
InChIInChI=1S/C13H15N3O/c1-10-8-12(13(14-3)15-4)9-11(2)16(10)6-7-17-5/h8-9H,6-7H2,1-2,5H3
InChIKeyONBZNLPKYBSYEE-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.81
Rot. Bonds3

About 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine

4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine (PubChem CID 59012858) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine.

Molecular Properties

Compound Name4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine
PubChem CID59012858
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCOC)C(C)=C1
InChIInChI=1S/C13H15N3O/c1-10-8-12(13(14-3)15-4)9-11(2)16(10)6-7-17-5/h8-9H,6-7H2,1-2,5H3
InChIKeyONBZNLPKYBSYEE-UHFFFAOYSA-N
XLogP2.81
TPSA21.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine?
The IUPAC name of 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine (CID 59012858) is 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine.
What is the SMILES notation for 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine?
The canonical SMILES for 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCOC)C(C)=C1.
What is the InChIKey of 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine?
The InChIKey is ONBZNLPKYBSYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-8-12(13(14-3)15-4)9-11(2)16(10)6-7-17-5/h8-9H,6-7H2,1-2,5H3.
What are the key properties of 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine?
4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine has a molecular weight of 229.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diisocyanomethylidene)-1-(2-methoxyethyl)-2,6-dimethylpyridine is sourced from PubChem (CID 59012858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).