N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C13H8Br2N2O4 — CID 5497765

IUPACN-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(Br)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H8Br2N2O4/c14-9-4-8(21-12(9)15)5-16-17-13(18)7-1-2-10-11(3-7)20-6-19-10/h1-5H,6H2,(H,17,18)/b16-5-
InChIKeyFVWGUHAZGGHVOD-BNCCVWRVSA-N
MW416.03 g/mol
LogP3.30
Rot. Bonds3

About N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5497765) has the molecular formula C13H8Br2N2O4 and a molecular weight of 416.03 g/mol. Its IUPAC name is N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5497765
Molecular FormulaC13H8Br2N2O4
Molecular Weight416.03 g/mol
Exact Mass413.89
IUPAC NameN-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(Br)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H8Br2N2O4/c14-9-4-8(21-12(9)15)5-16-17-13(18)7-1-2-10-11(3-7)20-6-19-10/h1-5H,6H2,(H,17,18)/b16-5-
InChIKeyFVWGUHAZGGHVOD-BNCCVWRVSA-N
XLogP3.30
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
3-acetamido-N-[(4,5-dibromofuran-2-yl)methylideneamino]benzamide
CID 4675138
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5497765) is N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1cc(Br)c(Br)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FVWGUHAZGGHVOD-BNCCVWRVSA-N. The full InChI is InChI=1S/C13H8Br2N2O4/c14-9-4-8(21-12(9)15)5-16-17-13(18)7-1-2-10-11(3-7)20-6-19-10/h1-5H,6H2,(H,17,18)/b16-5-.
What are the key properties of N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.03 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5497765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).