3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one

C7H10BrNO2 — CID 19982531

IUPAC3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(OCCCBr)CN1
InChIInChI=1S/C7H10BrNO2/c8-2-1-3-11-6-4-7(10)9-5-6/h4H,1-3,5H2,(H,9,10)
InChIKeyIQTIEYKVVDWYAP-UHFFFAOYSA-N
MW220.07 g/mol
LogP0.80
Rot. Bonds4

About 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one

3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one (PubChem CID 19982531) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one
PubChem CID19982531
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(OCCCBr)CN1
InChIInChI=1S/C7H10BrNO2/c8-2-1-3-11-6-4-7(10)9-5-6/h4H,1-3,5H2,(H,9,10)
InChIKeyIQTIEYKVVDWYAP-UHFFFAOYSA-N
XLogP0.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one (CID 19982531) is 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one is O=C1C=C(OCCCBr)CN1.
What is the InChIKey of 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one?
The InChIKey is IQTIEYKVVDWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO2/c8-2-1-3-11-6-4-7(10)9-5-6/h4H,1-3,5H2,(H,9,10).
What are the key properties of 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one?
3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one has a molecular weight of 220.07 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropoxy)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 19982531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).