(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H15BrN2O2 — CID 114408641

IUPAC(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C13H15BrN2O2/c1-18-9-10-4-6-16(7-5-10)13(17)11-2-3-12(14)15-8-11/h2-4,8H,5-7,9H2,1H3
InChIKeyMHYZSMDUGLGPMT-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.26
Rot. Bonds3

About (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114408641) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114408641
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C13H15BrN2O2/c1-18-9-10-4-6-16(7-5-10)13(17)11-2-3-12(14)15-8-11/h2-4,8H,5-7,9H2,1H3
InChIKeyMHYZSMDUGLGPMT-UHFFFAOYSA-N
XLogP2.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 114412341
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methylpyridin-2-one
CID 104919718
(4-bromo-2,6-difluorophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390156
1H-indol-6-yl-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390176
(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104919707
(4-fluoro-2-methylphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390157
[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 114409872
(2-chloro-6-ethyl-4-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114408661
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 107905856
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
N-(4-acetylphenyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114412428

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114408641) is (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COCC1=CCN(C(=O)c2ccc(Br)nc2)CC1.
What is the InChIKey of (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is MHYZSMDUGLGPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-18-9-10-4-6-16(7-5-10)13(17)11-2-3-12(14)15-8-11/h2-4,8H,5-7,9H2,1H3.
What are the key properties of (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 311.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114408641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).