N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide

C12H9N3O4 — CID 21161967

IUPACN-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(=O)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H9N3O4/c13-4-8-5-15(8)12(17)14-11(16)7-1-2-9-10(3-7)19-6-18-9/h1-3,8H,5-6H2,(H,14,16,17)
InChIKeyBFQVCORRISISSW-UHFFFAOYSA-N
MW259.22 g/mol
LogP0.47
Rot. Bonds1

About N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide

N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide (PubChem CID 21161967) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide
PubChem CID21161967
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC NameN-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(=O)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H9N3O4/c13-4-8-5-15(8)12(17)14-11(16)7-1-2-9-10(3-7)19-6-18-9/h1-3,8H,5-6H2,(H,14,16,17)
InChIKeyBFQVCORRISISSW-UHFFFAOYSA-N
XLogP0.47
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide
CID 21161957
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10022411
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(5-cyano-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 62354122
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 120944561
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920811

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide (CID 21161967) is N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide is N#CC1CN1C(=O)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide?
The InChIKey is BFQVCORRISISSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c13-4-8-5-15(8)12(17)14-11(16)7-1-2-9-10(3-7)19-6-18-9/h1-3,8H,5-6H2,(H,14,16,17).
What are the key properties of N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide?
N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide has a molecular weight of 259.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 21161967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).