1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one

C12H13BrN2O — CID 150948164

IUPAC1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one
SMILESC=C1N(c2cccc(Br)c2)NC(=O)C1(C)C
InChIInChI=1S/C12H13BrN2O/c1-8-12(2,3)11(16)14-15(8)10-6-4-5-9(13)7-10/h4-7H,1H2,2-3H3,(H,14,16)
InChIKeyLJMXKUWPLYXYQE-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.84
Rot. Bonds1

About 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one

1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one (PubChem CID 150948164) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one
PubChem CID150948164
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one
SMILESC=C1N(c2cccc(Br)c2)NC(=O)C1(C)C
InChIInChI=1S/C12H13BrN2O/c1-8-12(2,3)11(16)14-15(8)10-6-4-5-9(13)7-10/h4-7H,1H2,2-3H3,(H,14,16)
InChIKeyLJMXKUWPLYXYQE-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 117016441
1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one
CID 102105437
1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one
CID 84605575
1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione
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2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one
CID 66023133
9-(3-bromophenyl)-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64961543
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one
CID 117025219
2-(3-bromophenyl)-2-azaspiro[4.5]decane-1,3-dione
CID 43385974
3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione
CID 155735210
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
1-(3-bromophenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018258

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one?
The IUPAC name of 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one (CID 150948164) is 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one?
The canonical SMILES for 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one is C=C1N(c2cccc(Br)c2)NC(=O)C1(C)C.
What is the InChIKey of 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one?
The InChIKey is LJMXKUWPLYXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-12(2,3)11(16)14-15(8)10-6-4-5-9(13)7-10/h4-7H,1H2,2-3H3,(H,14,16).
What are the key properties of 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one?
1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one has a molecular weight of 281.15 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 150948164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).