2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid

C9H10N2O3 — CID 88731501

IUPAC2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid
SMILESCC1(N2CC2C#N)CC=C(C(=O)O)O1
InChIInChI=1S/C9H10N2O3/c1-9(11-5-6(11)4-10)3-2-7(14-9)8(12)13/h2,6H,3,5H2,1H3,(H,12,13)
InChIKeyOEVJVACREOTPKH-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.30
Rot. Bonds2

About 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid

2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid (PubChem CID 88731501) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid
PubChem CID88731501
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid
SMILESCC1(N2CC2C#N)CC=C(C(=O)O)O1
InChIInChI=1S/C9H10N2O3/c1-9(11-5-6(11)4-10)3-2-7(14-9)8(12)13/h2,6H,3,5H2,1H3,(H,12,13)
InChIKeyOEVJVACREOTPKH-UHFFFAOYSA-N
XLogP0.30
TPSA73.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid?
The IUPAC name of 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid (CID 88731501) is 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid.
What is the SMILES notation for 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid?
The canonical SMILES for 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid is CC1(N2CC2C#N)CC=C(C(=O)O)O1.
What is the InChIKey of 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid?
The InChIKey is OEVJVACREOTPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-9(11-5-6(11)4-10)3-2-7(14-9)8(12)13/h2,6H,3,5H2,1H3,(H,12,13).
What are the key properties of 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid?
2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoaziridin-1-yl)-2-methyl-3H-furan-5-carboxylic acid is sourced from PubChem (CID 88731501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).