(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile

C13H11Br2NO2 — CID 78889258

IUPAC(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H11Br2NO2/c1-7(2)12(17)9(6-16)3-8-4-10(14)13(18)11(15)5-8/h3-5,7,18H,1-2H3/b9-3+
InChIKeyJOALYEJOZSAEDY-YCRREMRBSA-N
MW373.04 g/mol
LogP4.05
Rot. Bonds3

About (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile

(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 78889258) has the molecular formula C13H11Br2NO2 and a molecular weight of 373.04 g/mol. Its IUPAC name is (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID78889258
Molecular FormulaC13H11Br2NO2
Molecular Weight373.04 g/mol
Exact Mass370.92
IUPAC Name(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H11Br2NO2/c1-7(2)12(17)9(6-16)3-8-4-10(14)13(18)11(15)5-8/h3-5,7,18H,1-2H3/b9-3+
InChIKeyJOALYEJOZSAEDY-YCRREMRBSA-N
XLogP4.05
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.04
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241534
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 78787167
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700791
[(2R)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700793
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (CID 78889258) is (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is CC(C)C(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is JOALYEJOZSAEDY-YCRREMRBSA-N. The full InChI is InChI=1S/C13H11Br2NO2/c1-7(2)12(17)9(6-16)3-8-4-10(14)13(18)11(15)5-8/h3-5,7,18H,1-2H3/b9-3+.
What are the key properties of (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 373.04 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 78889258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).