N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide

C13H12Br2N2O3 — CID 5348380

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)N/N=C/c2ccc3c(c2)OCO3)CC1(Br)Br
InChIInChI=1S/C13H12Br2N2O3/c1-12(6-13(12,14)15)11(18)17-16-5-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3,(H,17,18)/b16-5+
InChIKeyZSWDMNGIMIRXAM-FZSIALSZSA-N
MW404.06 g/mol
LogP2.76
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide (PubChem CID 5348380) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
PubChem CID5348380
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)N/N=C/c2ccc3c(c2)OCO3)CC1(Br)Br
InChIInChI=1S/C13H12Br2N2O3/c1-12(6-13(12,14)15)11(18)17-16-5-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3,(H,17,18)/b16-5+
InChIKeyZSWDMNGIMIRXAM-FZSIALSZSA-N
XLogP2.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)propanohydrazide
CID 6876987
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
CID 6864753
N-(1,3-benzodioxol-5-ylmethylideneamino)cyclopropanecarboxamide
CID 251901
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 5334425
Methyl 2-[3-(1,3-benzodioxol-5-yl)-2-propen-1-ylidene]hydrazinecarboxylate
CID 5349704
N'-(1,3-benzodioxol-5-ylmethylene)cyclopropanecarbohydrazide
CID 6871290
2,2-dibromo-N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-1-methylcyclopropanecarbohydrazide
CID 9644115
1,3-Benzodioxole-5-carbaldehyde semicarbazone
CID 5705539
Hydrazinecarboxamide,2-(1,3-benzodioxol-5-ylmethylene)-
CID 225449
(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide
CID 66572436
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylacetamide
CID 401529
N'-(1,3-Benzodioxol-5-ylmethylene)cyclohexanecarbohydrazide
CID 9625509

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide (CID 5348380) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide is CC1(C(=O)N/N=C/c2ccc3c(c2)OCO3)CC1(Br)Br.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The InChIKey is ZSWDMNGIMIRXAM-FZSIALSZSA-N. The full InChI is InChI=1S/C13H12Br2N2O3/c1-12(6-13(12,14)15)11(18)17-16-5-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3,(H,17,18)/b16-5+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-dibromo-1-methylcyclopropane-1-carboxamide has a molecular weight of 404.06 g/mol, XLogP of 2.76, 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]-2,2-dibromo-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 5348380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).