methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate

C13H11BrN2O3 — CID 168694787

IUPACmethyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)9-5-12(17)16(7-9)11-3-2-10(14)4-8(11)6-15/h2-4,9H,5,7H2,1H3
InChIKeyBAFFXEDXRSISRO-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.85
Rot. Bonds2

About methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694787) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694787
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Namemethyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)9-5-12(17)16(7-9)11-3-2-10(14)4-8(11)6-15/h2-4,9H,5,7H2,1H3
InChIKeyBAFFXEDXRSISRO-UHFFFAOYSA-N
XLogP1.85
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114002446
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168694933
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694996
methyl 1-(6-bromo-2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693487
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
4-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 107801564
methyl 1-(3-cyano-5-phenylfuran-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695010

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694787) is methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BAFFXEDXRSISRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-19-13(18)9-5-12(17)16(7-9)11-3-2-10(14)4-8(11)6-15/h2-4,9H,5,7H2,1H3.
What are the key properties of methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).