2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile

C11H9BrN4O2 — CID 169339272

IUPAC2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile
SMILESCOc1cc(Br)cc(CO)c1NN=C(C#N)C#N
InChIInChI=1S/C11H9BrN4O2/c1-18-10-3-8(12)2-7(6-17)11(10)16-15-9(4-13)5-14/h2-3,16-17H,6H2,1H3
InChIKeyOGZMTOKEJDNCTD-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.77
Rot. Bonds4

About 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile

2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339272) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile
PubChem CID169339272
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile
SMILESCOc1cc(Br)cc(CO)c1NN=C(C#N)C#N
InChIInChI=1S/C11H9BrN4O2/c1-18-10-3-8(12)2-7(6-17)11(10)16-15-9(4-13)5-14/h2-3,16-17H,6H2,1H3
InChIKeyOGZMTOKEJDNCTD-UHFFFAOYSA-N
XLogP1.77
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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

2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
CID 168569669
(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide
CID 175735129
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate
CID 169340537
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341897
(5-bromo-2-methoxy-3-methylphenyl)methanol
CID 58993702
2-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
CID 169340787

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile (CID 169339272) is 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile is COc1cc(Br)cc(CO)c1NN=C(C#N)C#N.
What is the InChIKey of 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile?
The InChIKey is OGZMTOKEJDNCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c1-18-10-3-8(12)2-7(6-17)11(10)16-15-9(4-13)5-14/h2-3,16-17H,6H2,1H3.
What are the key properties of 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile?
2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile has a molecular weight of 309.12 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).