1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one

C11H12Br2N2O2 — CID 168504219

IUPAC1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CBr)CC2=O)c(Br)n1
InChIInChI=1S/C11H12Br2N2O2/c1-17-9-3-2-8(11(13)14-9)15-6-7(5-12)4-10(15)16/h2-3,7H,4-6H2,1H3
InChIKeyZBCKWBMDQXMTCO-UHFFFAOYSA-N
MW364.04 g/mol
LogP2.60
Rot. Bonds3

About 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one

1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168504219) has the molecular formula C11H12Br2N2O2 and a molecular weight of 364.04 g/mol. Its IUPAC name is 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168504219
Molecular FormulaC11H12Br2N2O2
Molecular Weight364.04 g/mol
Exact Mass361.93
IUPAC Name1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CBr)CC2=O)c(Br)n1
InChIInChI=1S/C11H12Br2N2O2/c1-17-9-3-2-8(11(13)14-9)15-6-7(5-12)4-10(15)16/h2-3,7H,4-6H2,1H3
InChIKeyZBCKWBMDQXMTCO-UHFFFAOYSA-N
XLogP2.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.04
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675726
S-[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705295
4-(bromomethyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168504278
4-(bromomethyl)-1-(6-methoxy-4-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504650
[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
4-(bromomethyl)-1-(2-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168504445
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
[1-(2,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673863
1-(2-amino-5-bromophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505649

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168504219) is 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one is COc1ccc(N2CC(CBr)CC2=O)c(Br)n1.
What is the InChIKey of 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is ZBCKWBMDQXMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O2/c1-17-9-3-2-8(11(13)14-9)15-6-7(5-12)4-10(15)16/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 364.04 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168504219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).