2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide

C11H9Cl2N3O2 — CID 137309825

IUPAC2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide
SMILESCN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)CC#N
InChIInChI=1S/C11H9Cl2N3O2/c1-16(10(17)2-3-14)15-6-7-4-8(12)5-9(13)11(7)18/h4-6,18H,2H2,1H3/b15-6+
InChIKeyDSBDXJJYKRIUCT-GIDUJCDVSA-N
MW286.12 g/mol
LogP2.40
Rot. Bonds3

About 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide

2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide (PubChem CID 137309825) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide
PubChem CID137309825
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide
SMILESCN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)CC#N
InChIInChI=1S/C11H9Cl2N3O2/c1-16(10(17)2-3-14)15-6-7-4-8(12)5-9(13)11(7)18/h4-6,18H,2H2,1H3/b15-6+
InChIKeyDSBDXJJYKRIUCT-GIDUJCDVSA-N
XLogP2.40
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[3-[(3,5-Dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one
CID 2803665
1-[(3,5-dichloro-2-hydroxybenzylidene)amino]-4,6-dimethyl-2(1H)-pyridinone
CID 135418698
2,4-dichloro-6-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]phenol
CID 135445489
N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N,N-dimethylmethanimidamide
CID 135472993
N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidene]pentanehydrazide
CID 135509647
1-[(3,5-Dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethylpyridin-2-one
CID 686976
2,4-Dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol
CID 4854211
Hydrazinecarboxamide, 2-[(3,5-dichloro-2-hydroxyphenyl)methylene]-
CID 135400270
1-[(3,5-Dichloro-2-hydroxybenzylidene)amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 135418686
2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135452430
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]pentanamide
CID 135478700
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]formamide
CID 135478823

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide?
The IUPAC name of 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide (CID 137309825) is 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide.
What is the SMILES notation for 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide?
The canonical SMILES for 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide is CN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide?
The InChIKey is DSBDXJJYKRIUCT-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-16(10(17)2-3-14)15-6-7-4-8(12)5-9(13)11(7)18/h4-6,18H,2H2,1H3/b15-6+.
What are the key properties of 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide?
2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide has a molecular weight of 286.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylacetamide is sourced from PubChem (CID 137309825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).