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

C15H15N3O3 — CID 146707716

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
SMILESN#C/C(=N\Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C15H15N3O3/c16-8-12(15(19)18-5-1-2-6-18)17-9-11-3-4-13-14(7-11)21-10-20-13/h3-4,7H,1-2,5-6,9-10H2/b17-12+
InChIKeyQZVQRWDDJUDPGX-SFQUDFHCSA-N
MW285.30 g/mol
LogP1.50
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide (PubChem CID 146707716) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
PubChem CID146707716
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
SMILESN#C/C(=N\Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C15H15N3O3/c16-8-12(15(19)18-5-1-2-6-18)17-9-11-3-4-13-14(7-11)21-10-20-13/h3-4,7H,1-2,5-6,9-10H2/b17-12+
InChIKeyQZVQRWDDJUDPGX-SFQUDFHCSA-N
XLogP1.50
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide (CID 146707716) is N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is N#C/C(=N\Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The InChIKey is QZVQRWDDJUDPGX-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-8-12(15(19)18-5-1-2-6-18)17-9-11-3-4-13-14(7-11)21-10-20-13/h3-4,7H,1-2,5-6,9-10H2/b17-12+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide has a molecular weight of 285.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is sourced from PubChem (CID 146707716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).