(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid

C9H6Br2N2O4 — CID 92801215

IUPAC(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid
SMILESO=C(O)/C(Br)=C(Br)/C=N/NC(=O)c1ccco1
InChIInChI=1S/C9H6Br2N2O4/c10-5(7(11)9(15)16)4-12-13-8(14)6-2-1-3-17-6/h1-4H,(H,13,14)(H,15,16)/b7-5+,12-4+
InChIKeyBKLDCFRXBXVYTO-HFTUHXIDSA-N
MW365.97 g/mol
LogP2.08
Rot. Bonds4

About (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid

(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid (PubChem CID 92801215) has the molecular formula C9H6Br2N2O4 and a molecular weight of 365.97 g/mol. Its IUPAC name is (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid.

Molecular Properties

Compound Name(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid
PubChem CID92801215
Molecular FormulaC9H6Br2N2O4
Molecular Weight365.97 g/mol
Exact Mass363.87
IUPAC Name(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid
SMILESO=C(O)/C(Br)=C(Br)/C=N/NC(=O)c1ccco1
InChIInChI=1S/C9H6Br2N2O4/c10-5(7(11)9(15)16)4-12-13-8(14)6-2-1-3-17-6/h1-4H,(H,13,14)(H,15,16)/b7-5+,12-4+
InChIKeyBKLDCFRXBXVYTO-HFTUHXIDSA-N
XLogP2.08
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.97
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]furan-2-carboxamide
CID 92534270
N-[(Z)-(4-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 136661630
N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
CID 678532
N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]furan-2-carboxamide
CID 50855634
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]furan-2-carboxamide
CID 5401936
N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 126002888
N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 7231244
N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]furan-2-carboxamide
CID 7406194
N-(diaminomethylideneamino)furan-2-carboxamide
CID 15761647
N-[(E)-(3-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 6885887
N-[2-(4-aminophenyl)ethylideneamino]furan-2-carboxamide
CID 67209041
N-[(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide
CID 668435

Frequently Asked Questions

What is the IUPAC name of (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid?
The IUPAC name of (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid (CID 92801215) is (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid.
What is the SMILES notation for (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid?
The canonical SMILES for (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid is O=C(O)/C(Br)=C(Br)/C=N/NC(=O)c1ccco1.
What is the InChIKey of (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid?
The InChIKey is BKLDCFRXBXVYTO-HFTUHXIDSA-N. The full InChI is InChI=1S/C9H6Br2N2O4/c10-5(7(11)9(15)16)4-12-13-8(14)6-2-1-3-17-6/h1-4H,(H,13,14)(H,15,16)/b7-5+,12-4+.
What are the key properties of (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid?
(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid has a molecular weight of 365.97 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid is sourced from PubChem (CID 92801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).