N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide

C12H12N2O3 — CID 6871290

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C12H12N2O3/c15-12(9-2-3-9)14-13-6-8-1-4-10-11(5-8)17-7-16-10/h1,4-6,9H,2-3,7H2,(H,14,15)/b13-6+
InChIKeyMGNFPRKOGRPBPM-AWNIVKPZSA-N
MW232.24 g/mol
LogP1.28
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide (PubChem CID 6871290) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide
PubChem CID6871290
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C12H12N2O3/c15-12(9-2-3-9)14-13-6-8-1-4-10-11(5-8)17-7-16-10/h1,4-6,9H,2-3,7H2,(H,14,15)/b13-6+
InChIKeyMGNFPRKOGRPBPM-AWNIVKPZSA-N
XLogP1.28
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-5-one
CID 135454365
Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)-
CID 5397312
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 5334780
N'-(1,3-benzodioxol-5-ylmethylene)-2-oxo-2-(1-pyrrolidinyl)acetohydrazide
CID 6871651
N'-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)propanohydrazide
CID 6876987
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-[4-(propan-2-yloxy)phenyl]propanehydrazide
CID 6888950
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-(3,4-dihydroxyphenyl)propanehydrazide
CID 9625295
N'-{(E)-[3-ethoxy-4-(propan-2-yloxy)phenyl]methylidene}cyclopropanecarbohydrazide
CID 25237184
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
CID 5348380
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
CID 6864753
N'-(3,4-dimethoxybenzylidene)-2-phenylcyclopropanecarbohydrazide
CID 9661142
N-(1,3-benzodioxol-5-ylmethylideneamino)cyclopropanecarboxamide
CID 251901

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide (CID 6871290) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide?
The InChIKey is MGNFPRKOGRPBPM-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(9-2-3-9)14-13-6-8-1-4-10-11(5-8)17-7-16-10/h1,4-6,9H,2-3,7H2,(H,14,15)/b13-6+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide has a molecular weight of 232.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 6871290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).