1-(aminomethyl)-3-bromopyrrolidin-2-one

C5H9BrN2O — CID 89392044

IUPAC1-(aminomethyl)-3-bromopyrrolidin-2-one
SMILESNCN1CCC(Br)C1=O
InChIInChI=1S/C5H9BrN2O/c6-4-1-2-8(3-7)5(4)9/h4H,1-3,7H2
InChIKeyDWLDUAGTUNUOQC-UHFFFAOYSA-N
MW193.04 g/mol
LogP-0.10
Rot. Bonds1

About 1-(aminomethyl)-3-bromopyrrolidin-2-one

1-(aminomethyl)-3-bromopyrrolidin-2-one (PubChem CID 89392044) has the molecular formula C5H9BrN2O and a molecular weight of 193.04 g/mol. Its IUPAC name is 1-(aminomethyl)-3-bromopyrrolidin-2-one.

Molecular Properties

Compound Name1-(aminomethyl)-3-bromopyrrolidin-2-one
PubChem CID89392044
Molecular FormulaC5H9BrN2O
Molecular Weight193.04 g/mol
Exact Mass191.99
IUPAC Name1-(aminomethyl)-3-bromopyrrolidin-2-one
SMILESNCN1CCC(Br)C1=O
InChIInChI=1S/C5H9BrN2O/c6-4-1-2-8(3-7)5(4)9/h4H,1-3,7H2
InChIKeyDWLDUAGTUNUOQC-UHFFFAOYSA-N
XLogP-0.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(aminomethyl)-3-bromopyrrolidin-2-one?
The IUPAC name of 1-(aminomethyl)-3-bromopyrrolidin-2-one (CID 89392044) is 1-(aminomethyl)-3-bromopyrrolidin-2-one.
What is the SMILES notation for 1-(aminomethyl)-3-bromopyrrolidin-2-one?
The canonical SMILES for 1-(aminomethyl)-3-bromopyrrolidin-2-one is NCN1CCC(Br)C1=O.
What is the InChIKey of 1-(aminomethyl)-3-bromopyrrolidin-2-one?
The InChIKey is DWLDUAGTUNUOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrN2O/c6-4-1-2-8(3-7)5(4)9/h4H,1-3,7H2.
What are the key properties of 1-(aminomethyl)-3-bromopyrrolidin-2-one?
1-(aminomethyl)-3-bromopyrrolidin-2-one has a molecular weight of 193.04 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-bromopyrrolidin-2-one is sourced from PubChem (CID 89392044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).