ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate

C11H14BrN3O2 — CID 131749966

IUPACethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N=CN(C)C)c(Br)c1
InChIInChI=1S/C11H14BrN3O2/c1-4-17-11(16)8-5-9(12)10(13-6-8)14-7-15(2)3/h5-7H,4H2,1-3H3
InChIKeyCNYOSPIWKSWFGC-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.24
Rot. Bonds4

About ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate

ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate (PubChem CID 131749966) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
PubChem CID131749966
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Nameethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N=CN(C)C)c(Br)c1
InChIInChI=1S/C11H14BrN3O2/c1-4-17-11(16)8-5-9(12)10(13-6-8)14-7-15(2)3/h5-7H,4H2,1-3H3
InChIKeyCNYOSPIWKSWFGC-UHFFFAOYSA-N
XLogP2.24
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-6-propan-2-yloxypyridine-3-carboxylate
CID 133062104
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
CID 68724798
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
CID 118225142
ethyl 3-bromofuro[2,3-b]pyridine-5-carboxylate
CID 68663627
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
N'-(5-bromo-3,4-dimethyl-2-pyridinyl)-N,N-dimethylmethanimidamide
CID 146258283
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162
sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride
CID 67170540
ethyl 3-bromo-8-methylimidazo[1,2-a]pyridine-6-carboxylate
CID 123406493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate (CID 131749966) is ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(N=CN(C)C)c(Br)c1.
What is the InChIKey of ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
The InChIKey is CNYOSPIWKSWFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-4-17-11(16)8-5-9(12)10(13-6-8)14-7-15(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate has a molecular weight of 300.16 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate is sourced from PubChem (CID 131749966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).