ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate

C10H9ClN2O2 — CID 140911575

IUPACethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OCC)c(C)nc1Cl
InChIInChI=1S/C10H9ClN2O2/c1-4-15-10(14)7-5-8(12-3)9(11)13-6(7)2/h5H,4H2,1-2H3
InChIKeyFDMUQCNJHCKQNO-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.77
Rot. Bonds2

About ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate

ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate (PubChem CID 140911575) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate
PubChem CID140911575
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Nameethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OCC)c(C)nc1Cl
InChIInChI=1S/C10H9ClN2O2/c1-4-15-10(14)7-5-8(12-3)9(11)13-6(7)2/h5H,4H2,1-2H3
InChIKeyFDMUQCNJHCKQNO-UHFFFAOYSA-N
XLogP2.77
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934
ethyl 7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490277
ethyl 6-bromo-3-methylpyridazine-4-carboxylate
CID 162520168
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
ethyl 4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025094
ethyl 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134674225
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
diethyl phthalazine-6,7-dicarboxylate
CID 13115748

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate (CID 140911575) is ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate is [C-]#[N+]c1cc(C(=O)OCC)c(C)nc1Cl.
What is the InChIKey of ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate?
The InChIKey is FDMUQCNJHCKQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-4-15-10(14)7-5-8(12-3)9(11)13-6(7)2/h5H,4H2,1-2H3.
What are the key properties of ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate?
ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate has a molecular weight of 224.65 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-isocyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 140911575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).