(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one

C14H16Br2N2O2 — CID 177490098

IUPAC(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCC/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H16Br2N2O2/c1-9(5-10(2)19)18-4-3-17-8-11-6-12(15)7-13(16)14(11)20/h5-8,18,20H,3-4H2,1-2H3/b9-5+,17-8+
InChIKeyMBEHDSAUFPYVHF-RWHMABALSA-N
MW404.10 g/mol
LogP3.42
Rot. Bonds6

About (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one

(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one (PubChem CID 177490098) has the molecular formula C14H16Br2N2O2 and a molecular weight of 404.10 g/mol. Its IUPAC name is (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
PubChem CID177490098
Molecular FormulaC14H16Br2N2O2
Molecular Weight404.10 g/mol
Exact Mass401.96
IUPAC Name(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCC/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H16Br2N2O2/c1-9(5-10(2)19)18-4-3-17-8-11-6-12(15)7-13(16)14(11)20/h5-8,18,20H,3-4H2,1-2H3/b9-5+,17-8+
InChIKeyMBEHDSAUFPYVHF-RWHMABALSA-N
XLogP3.42
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
CID 136805947
2,4-dibromo-6-(ethyliminomethyl)phenol
CID 139079595
2,4-dibromo-6-[[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 139083032
2,4-dibromo-6-(2-morpholin-4-ium-4-ylethyliminomethyl)phenol
CID 135595356
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 136934908
N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
2,4-dibromo-6-[(methylhydrazinylidene)methyl]phenol;phosphoric acid
CID 136577523
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789144
2-bromo-4-chloro-6-[2-(propylamino)ethyliminomethyl]phenol
CID 135912099
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1362925
2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol
CID 4218746

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
The IUPAC name of (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one (CID 177490098) is (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
The canonical SMILES for (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one is CC(=O)/C=C(\C)NCC/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
The InChIKey is MBEHDSAUFPYVHF-RWHMABALSA-N. The full InChI is InChI=1S/C14H16Br2N2O2/c1-9(5-10(2)19)18-4-3-17-8-11-6-12(15)7-13(16)14(11)20/h5-8,18,20H,3-4H2,1-2H3/b9-5+,17-8+.
What are the key properties of (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one has a molecular weight of 404.10 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one is sourced from PubChem (CID 177490098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).