ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate

C16H22N2O2 — CID 23534405

IUPACethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)=C1C=C(C)N(CCCC)C(C)=C1
InChIInChI=1S/C16H22N2O2/c1-6-8-9-18-12(3)10-14(11-13(18)4)15(17-5)16(19)20-7-2/h10-11H,6-9H2,1-4H3
InChIKeyCMKBOFBBKMLIMW-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.65
Rot. Bonds5

About ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate

ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate (PubChem CID 23534405) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate
PubChem CID23534405
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)=C1C=C(C)N(CCCC)C(C)=C1
InChIInChI=1S/C16H22N2O2/c1-6-8-9-18-12(3)10-14(11-13(18)4)15(17-5)16(19)20-7-2/h10-11H,6-9H2,1-4H3
InChIKeyCMKBOFBBKMLIMW-UHFFFAOYSA-N
XLogP3.65
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 122208818
diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 67893451
ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate
CID 22943127
4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid
CID 160763041
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
ethyl 4-bromo-1-butylpyrazole-5-carboxylate
CID 122171224
diethyl 2-isocyanobut-2-enedioate
CID 59075433
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436
ethyl 5-bromo-1-butylimidazole-4-carboxylate
CID 15461785
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate (CID 23534405) is ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)=C1C=C(C)N(CCCC)C(C)=C1.
What is the InChIKey of ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate?
The InChIKey is CMKBOFBBKMLIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-6-8-9-18-12(3)10-14(11-13(18)4)15(17-5)16(19)20-7-2/h10-11H,6-9H2,1-4H3.
What are the key properties of ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate?
ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate has a molecular weight of 274.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate is sourced from PubChem (CID 23534405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).