N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide

C11H10BrN3O3 — CID 780770

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide
SMILESCOc1cc(C=NNC(=O)CC#N)cc(Br)c1O
InChIInChI=1S/C11H10BrN3O3/c1-18-9-5-7(4-8(12)11(9)17)6-14-15-10(16)2-3-13/h4-6,17H,2H2,1H3,(H,15,16)
InChIKeyXABXUHMBGWEBBQ-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.53
Rot. Bonds4

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide (PubChem CID 780770) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide
PubChem CID780770
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide
SMILESCOc1cc(C=NNC(=O)CC#N)cc(Br)c1O
InChIInChI=1S/C11H10BrN3O3/c1-18-9-5-7(4-8(12)11(9)17)6-14-15-10(16)2-3-13/h4-6,17H,2H2,1H3,(H,15,16)
InChIKeyXABXUHMBGWEBBQ-UHFFFAOYSA-N
XLogP1.53
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-(Allyloxy)-3-bromo-5-methoxybenzaldehyde semicarbazone
CID 9622684
N'-[(1E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-3-(2-methylphenoxy)propanohydrazide
CID 135439751
Benzylidenehydrazine derivative, 23
CID 135883090
Benzylidenehydrazine derivative, 17
CID 135922680
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)-1-methylbicyclo[4.1.0]heptane-7-carbohydrazide
CID 135495651
2-Propenamide, 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-
CID 709958
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)benzohydrazide
CID 135642477
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-cyanoacetohydrazide
CID 135460493
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 135472796
2-[(2E)-2-(3-bromo-5-ethoxy-4-hydroxybenzylidene)hydrazinyl]-2-oxo-N-[3-(propan-2-yloxy)propyl]acetamide
CID 135517070

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide (CID 780770) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide is COc1cc(C=NNC(=O)CC#N)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
The InChIKey is XABXUHMBGWEBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-18-9-5-7(4-8(12)11(9)17)6-14-15-10(16)2-3-13/h4-6,17H,2H2,1H3,(H,15,16).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide has a molecular weight of 312.12 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 780770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).