dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol

C17H18N6O3 — CID 159946728

IUPACdimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol
SMILESCO.[C-]#[N+]c1cccc(C#N)n1.[H]/N=C(\OC)c1cccc(/C(=N/[H])OC)n1
InChIInChI=1S/C9H11N3O2.C7H3N3.CH4O/c1-13-8(10)6-4-3-5-7(12-6)9(11)14-2;1-9-7-4-2-3-6(5-8)10-7;1-2/h3-5,10-11H,1-2H3;2-4H;2H,1H3/b10-8-,11-9-;;
InChIKeyOBOVSIIVWHPCHU-UJJOPKMPSA-N
MW354.37 g/mol
LogP2.14
Rot. Bonds2

About dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol

dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol (PubChem CID 159946728) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol.

Molecular Properties

Compound Namedimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol
PubChem CID159946728
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Namedimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol
SMILESCO.[C-]#[N+]c1cccc(C#N)n1.[H]/N=C(\OC)c1cccc(/C(=N/[H])OC)n1
InChIInChI=1S/C9H11N3O2.C7H3N3.CH4O/c1-13-8(10)6-4-3-5-7(12-6)9(11)14-2;1-9-7-4-2-3-6(5-8)10-7;1-2/h3-5,10-11H,1-2H3;2-4H;2H,1H3/b10-8-,11-9-;;
InChIKeyOBOVSIIVWHPCHU-UJJOPKMPSA-N
XLogP2.14
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-naphthalen-1-ylpyridine-2-carboximidate
CID 59767355
2-isocyano-6-(3-methylbut-2-en-2-yl)pyridine
CID 59497744
methyl 2-methylpyrimidine-4-carboximidate
CID 115528102
9-isocyano-1,10-phenanthroline-2-carbonitrile
CID 58979970
methyl 2-[(6-cyano-2-pyridinyl)amino]acetate
CID 64589954
methyl N-[4-[(6-cyano-2-pyridinyl)amino]phenyl]carbamate
CID 133392173
6-(3,5-dimethoxyanilino)pyridine-2-carbonitrile
CID 64590042
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile
CID 118428909
N'-amino-6-cyanopyridine-2-carboximidamide
CID 133058241
methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate
CID 64588746
methyl quinoline-8-carboximidate
CID 63970769
methyl pyrimidine-2-carboximidate
CID 45080302

Frequently Asked Questions

What is the IUPAC name of dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol?
The IUPAC name of dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol (CID 159946728) is dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol.
What is the SMILES notation for dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol?
The canonical SMILES for dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol is CO.[C-]#[N+]c1cccc(C#N)n1.[H]/N=C(\OC)c1cccc(/C(=N/[H])OC)n1.
What is the InChIKey of dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol?
The InChIKey is OBOVSIIVWHPCHU-UJJOPKMPSA-N. The full InChI is InChI=1S/C9H11N3O2.C7H3N3.CH4O/c1-13-8(10)6-4-3-5-7(12-6)9(11)14-2;1-9-7-4-2-3-6(5-8)10-7;1-2/h3-5,10-11H,1-2H3;2-4H;2H,1H3/b10-8-,11-9-;;.
What are the key properties of dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol?
dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol has a molecular weight of 354.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl pyridine-2,6-dicarboximidate;6-isocyanopyridine-2-carbonitrile;methanol is sourced from PubChem (CID 159946728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).