1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide

C11H12BrN3O2 — CID 168697385

IUPAC1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(Cc2ccc(Br)nc2)C1
InChIInChI=1S/C11H12BrN3O2/c12-9-2-1-7(4-14-9)5-15-6-8(11(13)17)3-10(15)16/h1-2,4,8H,3,5-6H2,(H2,13,17)
InChIKeyROEQGIBUACCAKV-UHFFFAOYSA-N
MW298.14 g/mol
LogP0.68
Rot. Bonds3

About 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 168697385) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID168697385
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(Cc2ccc(Br)nc2)C1
InChIInChI=1S/C11H12BrN3O2/c12-9-2-1-7(4-14-9)5-15-6-8(11(13)17)3-10(15)16/h1-2,4,8H,3,5-6H2,(H2,13,17)
InChIKeyROEQGIBUACCAKV-UHFFFAOYSA-N
XLogP0.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718330
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
1-[2-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 168697270
1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697437
5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696082
5-oxo-1-(1H-pyrazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 168697470
1-[(2-methoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168696642
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[(2,4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697391
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168696325
5-oxo-1-(2-pyrimidin-5-ylethyl)pyrrolidine-3-carboxamide
CID 168697321

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 168697385) is 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(Cc2ccc(Br)nc2)C1.
What is the InChIKey of 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ROEQGIBUACCAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-9-2-1-7(4-14-9)5-15-6-8(11(13)17)3-10(15)16/h1-2,4,8H,3,5-6H2,(H2,13,17).
What are the key properties of 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 298.14 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168697385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).