N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide

C10H8BrN3O2 — CID 135567720

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C10H8BrN3O2/c11-8-1-2-9(15)7(5-8)6-13-14-10(16)3-4-12/h1-2,5-6,15H,3H2,(H,14,16)/b13-6+
InChIKeyMRLKTEJHFKSCSE-AWNIVKPZSA-N
MW282.10 g/mol
LogP1.52
Rot. Bonds3

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide (PubChem CID 135567720) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide
PubChem CID135567720
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C10H8BrN3O2/c11-8-1-2-9(15)7(5-8)6-13-14-10(16)3-4-12/h1-2,5-6,15H,3H2,(H,14,16)/b13-6+
InChIKeyMRLKTEJHFKSCSE-AWNIVKPZSA-N
XLogP1.52
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 51.52
H-Bond Donors ≤ 52
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

Acetic (2-hydroxybenzylidene)hydrazide
CID 135442996
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-ethyl-2-hydroxybutanehydrazide
CID 135479716
5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
CID 135409268
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135443041
N'-(5-Bromo-2-hydroxybenzylidene)acetohydrazide
CID 135627846
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-hydroxyphenyl)propanamide
CID 285507
N'-(5-bromo-2-hydroxybenzylidene)-4-hydroxybutanohydrazide
CID 135401375
methyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-1-hydrazinecarboxylate
CID 135472862
N'-(5-bromo-2-hydroxybenzylidene)-3-phenylpropanohydrazide
CID 135517170
N-[(Z)-[(5-bromo-2-hydroxyphenyl)-(2-hydroxyphenyl)methylidene]amino]acetamide
CID 136035724
N-[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl]carbamoylcarboxamide
CID 135410307
N'',N'''-Bis(5-bromo-2-hydroxybenzylidene)carbonohydrazide
CID 135429959

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide (CID 135567720) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide is N#CCC(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide?
The InChIKey is MRLKTEJHFKSCSE-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c11-8-1-2-9(15)7(5-8)6-13-14-10(16)3-4-12/h1-2,5-6,15H,3H2,(H,14,16)/b13-6+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide has a molecular weight of 282.10 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 135567720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).