N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide

C12H8Br2N2O4 — CID 135867732

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccco1
InChIInChI=1S/C12H8Br2N2O4/c13-7-4-6(10(17)9(14)11(7)18)5-15-16-12(19)8-2-1-3-20-8/h1-5,17-18H,(H,16,19)/b15-5+
InChIKeyBVJKNBGHEVZVFQ-PJQLUOCWSA-N
MW404.01 g/mol
LogP2.98
Rot. Bonds3

About N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135867732) has the molecular formula C12H8Br2N2O4 and a molecular weight of 404.01 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID135867732
Molecular FormulaC12H8Br2N2O4
Molecular Weight404.01 g/mol
Exact Mass401.89
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccco1
InChIInChI=1S/C12H8Br2N2O4/c13-7-4-6(10(17)9(14)11(7)18)5-15-16-12(19)8-2-1-3-20-8/h1-5,17-18H,(H,16,19)/b15-5+
InChIKeyBVJKNBGHEVZVFQ-PJQLUOCWSA-N
XLogP2.98
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
CID 135579518
N-{2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-2-oxoethyl}furan-2-carboxamide (non-preferred name)
CID 135479574
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 135457943
Carbohydrazide derivative, 5d
CID 135867741
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)benzamide
CID 136240940
N'-[(E)-(5-bromo-2-methoxyphenyl)methylidene]furan-2-carbohydrazide
CID 9557071
(E)-N'-(5-bromo-2-hydroxybenzylidene)furan-2-carbohydrazide
CID 135541701
N'-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-carbohydrazide
CID 135822714
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]furan-2-carboxamide
CID 136184458
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)furan-2-carboxamide
CID 177647627
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)furan-2-carboxamide
CID 177649314
4-bromo-N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 137361731

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide (CID 135867732) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccco1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is BVJKNBGHEVZVFQ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H8Br2N2O4/c13-7-4-6(10(17)9(14)11(7)18)5-15-16-12(19)8-2-1-3-20-8/h1-5,17-18H,(H,16,19)/b15-5+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 404.01 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135867732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).