[5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate

C12H15BrN2O2 — CID 166293900

IUPAC[5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate
SMILESCN(C)c1ncc(Br)cc1COC(=O)C1CC1
InChIInChI=1S/C12H15BrN2O2/c1-15(2)11-9(5-10(13)6-14-11)7-17-12(16)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJIUDJOVWTPUJNK-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.36
Rot. Bonds4

About [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate

[5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate (PubChem CID 166293900) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate
PubChem CID166293900
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name[5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate
SMILESCN(C)c1ncc(Br)cc1COC(=O)C1CC1
InChIInChI=1S/C12H15BrN2O2/c1-15(2)11-9(5-10(13)6-14-11)7-17-12(16)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJIUDJOVWTPUJNK-UHFFFAOYSA-N
XLogP2.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate?
The IUPAC name of [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate (CID 166293900) is [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate?
The canonical SMILES for [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate is CN(C)c1ncc(Br)cc1COC(=O)C1CC1.
What is the InChIKey of [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate?
The InChIKey is JIUDJOVWTPUJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-15(2)11-9(5-10(13)6-14-11)7-17-12(16)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate?
[5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate has a molecular weight of 299.17 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(dimethylamino)-3-pyridinyl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 166293900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).