N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide

C14H14N4O3 — CID 2803340

IUPACN-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
SMILESN#CC(=NNc1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C14H14N4O3/c15-8-11(14(19)18-5-1-2-6-18)17-16-10-3-4-12-13(7-10)21-9-20-12/h3-4,7,16H,1-2,5-6,9H2
InChIKeyQTDSXPQHBGJBJH-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.33
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide

N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide (PubChem CID 2803340) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
PubChem CID2803340
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
SMILESN#CC(=NNc1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C14H14N4O3/c15-8-11(14(19)18-5-1-2-6-18)17-16-10-3-4-12-13(7-10)21-9-20-12/h3-4,7,16H,1-2,5-6,9H2
InChIKeyQTDSXPQHBGJBJH-UHFFFAOYSA-N
XLogP1.33
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The IUPAC name of N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide (CID 2803340) is N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is N#CC(=NNc1ccc2c(c1)OCO2)C(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The InChIKey is QTDSXPQHBGJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-8-11(14(19)18-5-1-2-6-18)17-16-10-3-4-12-13(7-10)21-9-20-12/h3-4,7,16H,1-2,5-6,9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide has a molecular weight of 286.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is sourced from PubChem (CID 2803340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).