N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide

C12H12Cl2N2O2 — CID 135716916

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H12Cl2N2O2/c1-3-7(2)12(18)16-15-6-8-4-9(13)5-10(14)11(8)17/h3-6,17H,1-2H3,(H,16,18)/b7-3?,15-6+
InChIKeyUGIKJSHNVVJPHA-XZCRVLTNSA-N
MW287.15 g/mol
LogP3.12
Rot. Bonds3

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide (PubChem CID 135716916) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
PubChem CID135716916
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H12Cl2N2O2/c1-3-7(2)12(18)16-15-6-8-4-9(13)5-10(14)11(8)17/h3-6,17H,1-2H3,(H,16,18)/b7-3?,15-6+
InChIKeyUGIKJSHNVVJPHA-XZCRVLTNSA-N
XLogP3.12
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-[1-(3,5-Dichloro-2-hydroxyphenyl)ethylidene]-1-hydrazinecarboxamide
CID 135520619
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
CID 135438167
4-[3-[(3,5-Dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one
CID 2803665
N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidene]benzohydrazide
CID 135418221
N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-hydroxybenzohydrazide
CID 135455583
1-[(3,5-dichloro-2-hydroxybenzylidene)amino]-4,6-dimethyl-2(1H)-pyridinone
CID 135418698
3,5-Dichloro-2-hydroxybenzaldehyde hydrazone
CID 135445572
N'',N'''-Bis[(3,5-dichloro-2-hydroxyphenyl)methylene]carbonic dihydrazide
CID 135533439
N'-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-hydroxybenzohydrazide (24)
CID 135713856
2-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 135545702
(3,5-Dichloro-2-hydroxy-benzylidene)-hydrazide
CID 135436441
N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-iodobenzohydrazide
CID 135578397

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide (CID 135716916) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide is CC=C(C)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide?
The InChIKey is UGIKJSHNVVJPHA-XZCRVLTNSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-3-7(2)12(18)16-15-6-8-4-9(13)5-10(14)11(8)17/h3-6,17H,1-2H3,(H,16,18)/b7-3?,15-6+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide has a molecular weight of 287.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide is sourced from PubChem (CID 135716916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).