5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid

C13H15BrN2O3 — CID 114410182

IUPAC5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
SMILESCOCC1=CCN(c2ncc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H15BrN2O3/c1-19-8-9-2-4-16(5-3-9)12-11(13(17)18)6-10(14)7-15-12/h2,6-7H,3-5,8H2,1H3,(H,17,18)
InChIKeyLRUGAYOZMPSEHF-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.33
Rot. Bonds4

About 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid

5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid (PubChem CID 114410182) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
PubChem CID114410182
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
SMILESCOCC1=CCN(c2ncc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H15BrN2O3/c1-19-8-9-2-4-16(5-3-9)12-11(13(17)18)6-10(14)7-15-12/h2,6-7H,3-5,8H2,1H3,(H,17,18)
InChIKeyLRUGAYOZMPSEHF-UHFFFAOYSA-N
XLogP2.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114490010
N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine
CID 114412801
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
CID 107063089
[6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-3-pyridinyl]methanol
CID 114411439
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylpyridine-3-carboxylic acid
CID 114413607
3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114410186
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 63005105
5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 107393029
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
CID 107554479
5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 107223341
[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]methanol
CID 114411420
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55247393

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid (CID 114410182) is 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid is COCC1=CCN(c2ncc(Br)cc2C(=O)O)CC1.
What is the InChIKey of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is LRUGAYOZMPSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-19-8-9-2-4-16(5-3-9)12-11(13(17)18)6-10(14)7-15-12/h2,6-7H,3-5,8H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid?
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114410182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).