1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one

C13H19BrN2O — CID 82907509

IUPAC1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one
SMILESCN(CCn1ccccc1=O)CC1CC(Br)C1
InChIInChI=1S/C13H19BrN2O/c1-15(10-11-8-12(14)9-11)6-7-16-5-3-2-4-13(16)17/h2-5,11-12H,6-10H2,1H3
InChIKeyOKIANKYWURUDSB-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one

1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one (PubChem CID 82907509) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one
PubChem CID82907509
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one
SMILESCN(CCn1ccccc1=O)CC1CC(Br)C1
InChIInChI=1S/C13H19BrN2O/c1-15(10-11-8-12(14)9-11)6-7-16-5-3-2-4-13(16)17/h2-5,11-12H,6-10H2,1H3
InChIKeyOKIANKYWURUDSB-UHFFFAOYSA-N
XLogP1.95
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one (CID 82907509) is 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one is CN(CCn1ccccc1=O)CC1CC(Br)C1.
What is the InChIKey of 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one?
The InChIKey is OKIANKYWURUDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-15(10-11-8-12(14)9-11)6-7-16-5-3-2-4-13(16)17/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one?
1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one has a molecular weight of 299.21 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromocyclobutyl)methyl-methylamino]ethyl]pyridin-2-one is sourced from PubChem (CID 82907509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).