1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione

C14H16BrNO2 — CID 54876524

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO2/c1-10(17)8-14(18)16-7-3-6-13(16)11-4-2-5-12(15)9-11/h2,4-5,9,13H,3,6-8H2,1H3
InChIKeyUBRGHDGSCZIIRR-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.09
Rot. Bonds3

About 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione

1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione (PubChem CID 54876524) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
PubChem CID54876524
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO2/c1-10(17)8-14(18)16-7-3-6-13(16)11-4-2-5-12(15)9-11/h2,4-5,9,13H,3,6-8H2,1H3
InChIKeyUBRGHDGSCZIIRR-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 60536010
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 79813601
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 55945610
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione (CID 54876524) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione?
The InChIKey is UBRGHDGSCZIIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-10(17)8-14(18)16-7-3-6-13(16)11-4-2-5-12(15)9-11/h2,4-5,9,13H,3,6-8H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione has a molecular weight of 310.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 54876524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).