2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid

C12H11N5O3 — CID 154782879

IUPAC2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESCc1nc(C#N)c(C#N)n1C1CCN(CC(=O)O)C1=O
InChIInChI=1S/C12H11N5O3/c1-7-15-8(4-13)10(5-14)17(7)9-2-3-16(12(9)20)6-11(18)19/h9H,2-3,6H2,1H3,(H,18,19)
InChIKeyQVDUKDZIRUEVGZ-UHFFFAOYSA-N
MW273.25 g/mol
LogP-0.21
Rot. Bonds3

About 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid

2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 154782879) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID154782879
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESCc1nc(C#N)c(C#N)n1C1CCN(CC(=O)O)C1=O
InChIInChI=1S/C12H11N5O3/c1-7-15-8(4-13)10(5-14)17(7)9-2-3-16(12(9)20)6-11(18)19/h9H,2-3,6H2,1H3,(H,18,19)
InChIKeyQVDUKDZIRUEVGZ-UHFFFAOYSA-N
XLogP-0.21
TPSA123.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid (CID 154782879) is 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid is Cc1nc(C#N)c(C#N)n1C1CCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is QVDUKDZIRUEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7-15-8(4-13)10(5-14)17(7)9-2-3-16(12(9)20)6-11(18)19/h9H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid?
2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 273.25 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dicyano-2-methylimidazol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 154782879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).