2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide

C13H11Br3N2O3 — CID 4050705

IUPAC2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NN=Cc2cc3c(cc2Br)OCO3)CC1(Br)Br
InChIInChI=1S/C13H11Br3N2O3/c1-12(5-13(12,15)16)11(19)18-17-4-7-2-9-10(3-8(7)14)21-6-20-9/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyLQMNURGDJUYVGU-UHFFFAOYSA-N
MW482.95 g/mol
LogP3.52
Rot. Bonds3

About 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide (PubChem CID 4050705) has the molecular formula C13H11Br3N2O3 and a molecular weight of 482.95 g/mol. Its IUPAC name is 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
PubChem CID4050705
Molecular FormulaC13H11Br3N2O3
Molecular Weight482.95 g/mol
Exact Mass479.83
IUPAC Name2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NN=Cc2cc3c(cc2Br)OCO3)CC1(Br)Br
InChIInChI=1S/C13H11Br3N2O3/c1-12(5-13(12,15)16)11(19)18-17-4-7-2-9-10(3-8(7)14)21-6-20-9/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyLQMNURGDJUYVGU-UHFFFAOYSA-N
XLogP3.52
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide (CID 4050705) is 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NN=Cc2cc3c(cc2Br)OCO3)CC1(Br)Br.
What is the InChIKey of 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The InChIKey is LQMNURGDJUYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3N2O3/c1-12(5-13(12,15)16)11(19)18-17-4-7-2-9-10(3-8(7)14)21-6-20-9/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide has a molecular weight of 482.95 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 4050705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).