3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile

C14H13BrN2O2 — CID 51108200

IUPAC3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile
SMILESCC1(c2ccc(Br)cc2)CC(=O)N(CCC#N)C1=O
InChIInChI=1S/C14H13BrN2O2/c1-14(10-3-5-11(15)6-4-10)9-12(18)17(13(14)19)8-2-7-16/h3-6H,2,8-9H2,1H3
InChIKeyMQERQQAMELXEAX-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.38
Rot. Bonds3

About 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile

3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile (PubChem CID 51108200) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile
PubChem CID51108200
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile
SMILESCC1(c2ccc(Br)cc2)CC(=O)N(CCC#N)C1=O
InChIInChI=1S/C14H13BrN2O2/c1-14(10-3-5-11(15)6-4-10)9-12(18)17(13(14)19)8-2-7-16/h3-6H,2,8-9H2,1H3
InChIKeyMQERQQAMELXEAX-UHFFFAOYSA-N
XLogP2.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile (CID 51108200) is 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile is CC1(c2ccc(Br)cc2)CC(=O)N(CCC#N)C1=O.
What is the InChIKey of 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile?
The InChIKey is MQERQQAMELXEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-14(10-3-5-11(15)6-4-10)9-12(18)17(13(14)19)8-2-7-16/h3-6H,2,8-9H2,1H3.
What are the key properties of 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile?
3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile has a molecular weight of 321.17 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 51108200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).