methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate

C10H12BrN3O2 — CID 118225142

IUPACmethyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1/N=C/N(C)C
InChIInChI=1S/C10H12BrN3O2/c1-14(2)6-13-9-8(10(15)16-3)4-7(11)5-12-9/h4-6H,1-3H3/b13-6+
InChIKeyBLXHRESZGAFJQN-AWNIVKPZSA-N
MW286.13 g/mol
LogP1.85
Rot. Bonds3

About methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate

methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate (PubChem CID 118225142) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
PubChem CID118225142
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Namemethyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1/N=C/N(C)C
InChIInChI=1S/C10H12BrN3O2/c1-14(2)6-13-9-8(10(15)16-3)4-7(11)5-12-9/h4-6H,1-3H3/b13-6+
InChIKeyBLXHRESZGAFJQN-AWNIVKPZSA-N
XLogP1.85
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.85
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

dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 2-(dimethylaminomethylideneamino)-6,7-dimethoxyquinoline-3-carboxylate
CID 69372859
methyl 2-(dimethylaminomethylideneamino)-4,5-dimethoxybenzoate
CID 163275550
ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 131749966
methyl 5-bromo-2-propan-2-ylpyridine-3-carboxylate
CID 131443087
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
CID 177254456
methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate
CID 163274673
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate
CID 69372875
methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate
CID 90820142

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate (CID 118225142) is methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1/N=C/N(C)C.
What is the InChIKey of methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate?
The InChIKey is BLXHRESZGAFJQN-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c1-14(2)6-13-9-8(10(15)16-3)4-7(11)5-12-9/h4-6H,1-3H3/b13-6+.
What are the key properties of methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate?
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate has a molecular weight of 286.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate is sourced from PubChem (CID 118225142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).