1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one

C12H13BrNO2+ — CID 123586033

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
SMILESCOc1ccc(CN2CC[CH+]C2=O)cc1Br
InChIInChI=1S/C12H13BrNO2/c1-16-11-5-4-9(7-10(11)13)8-14-6-2-3-12(14)15/h3-5,7H,2,6,8H2,1H3/q+1
InChIKeyFCVBCSSLFXBSTK-UHFFFAOYSA-N
MW283.14 g/mol
LogP2.39
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one

1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one (PubChem CID 123586033) has the molecular formula C12H13BrNO2+ and a molecular weight of 283.14 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
PubChem CID123586033
Molecular FormulaC12H13BrNO2+
Molecular Weight283.14 g/mol
Exact Mass282.01
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
SMILESCOc1ccc(CN2CC[CH+]C2=O)cc1Br
InChIInChI=1S/C12H13BrNO2/c1-16-11-5-4-9(7-10(11)13)8-14-6-2-3-12(14)15/h3-5,7H,2,6,8H2,1H3/q+1
InChIKeyFCVBCSSLFXBSTK-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 65284291
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CID 64872857
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
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CID 104512466
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CID 1067931
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
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1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64879602
4-[(3-bromo-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745328
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[(3-bromo-4-methoxyphenyl)methyl]-5-methyl-2,3-dihydroindol-6-amine
CID 83209891

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one (CID 123586033) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one is COc1ccc(CN2CC[CH+]C2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one?
The InChIKey is FCVBCSSLFXBSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrNO2/c1-16-11-5-4-9(7-10(11)13)8-14-6-2-3-12(14)15/h3-5,7H,2,6,8H2,1H3/q+1.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one?
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one has a molecular weight of 283.14 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one is sourced from PubChem (CID 123586033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).