1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile

C14H15BrN2O — CID 117023211

IUPAC1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
SMILESCc1cc(N2C(=O)CC(C#N)C2(C)C)ccc1Br
InChIInChI=1S/C14H15BrN2O/c1-9-6-11(4-5-12(9)15)17-13(18)7-10(8-16)14(17,2)3/h4-6,10H,7H2,1-3H3
InChIKeyUBDWHCUBKMNVKA-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.41
Rot. Bonds1

About 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile

1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117023211) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117023211
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
SMILESCc1cc(N2C(=O)CC(C#N)C2(C)C)ccc1Br
InChIInChI=1S/C14H15BrN2O/c1-9-6-11(4-5-12(9)15)17-13(18)7-10(8-16)14(17,2)3/h4-6,10H,7H2,1-3H3
InChIKeyUBDWHCUBKMNVKA-UHFFFAOYSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023194
4-amino-1-(4-bromo-3-methylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023303
1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023215
4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009521
1-(3,4-dimethylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one
CID 117023026
3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010516
4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023514
1-(4-bromo-3-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 55139506
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
3-(4-bromo-3-methylphenyl)-1,3-oxazolidin-2-one
CID 66817851
4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
CID 71017128
4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
CID 117009003

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile (CID 117023211) is 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile is Cc1cc(N2C(=O)CC(C#N)C2(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is UBDWHCUBKMNVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-9-6-11(4-5-12(9)15)17-13(18)7-10(8-16)14(17,2)3/h4-6,10H,7H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117023211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).