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

C10H7BrN4O — CID 169341937

IUPAC2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1cc(Br)ccc1NN=C(C#N)C#N
InChIInChI=1S/C10H7BrN4O/c1-16-10-4-7(11)2-3-9(10)15-14-8(5-12)6-13/h2-4,15H,1H3
InChIKeyXLQVCHSZSNMRCK-UHFFFAOYSA-N
MW279.10 g/mol
LogP2.27
Rot. Bonds3

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

2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169341937) has the molecular formula C10H7BrN4O and a molecular weight of 279.10 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
PubChem CID169341937
Molecular FormulaC10H7BrN4O
Molecular Weight279.10 g/mol
Exact Mass277.98
IUPAC Name2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1cc(Br)ccc1NN=C(C#N)C#N
InChIInChI=1S/C10H7BrN4O/c1-16-10-4-7(11)2-3-9(10)15-14-8(5-12)6-13/h2-4,15H,1H3
InChIKeyXLQVCHSZSNMRCK-UHFFFAOYSA-N
XLogP2.27
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
2-[[2-methoxy-4-(4-methylpiperidin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340815
2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338883
2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169339272
2-[(4-methoxy-2,1,3-benzoxadiazol-7-yl)hydrazinylidene]propanedinitrile
CID 169338596
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
2-[(2-iodo-4-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337862
(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide
CID 175735130
(Z)-1-N-(4-bromo-2-methoxyphenyl)but-1-ene-1,2-diamine
CID 153296304
3-[2-(dicyanomethylidene)hydrazinyl]-4-methoxybenzamide
CID 169341777
2-[[2-methoxy-5-(1,2,4-triazol-4-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340237

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile (CID 169341937) is 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile is COc1cc(Br)ccc1NN=C(C#N)C#N.
What is the InChIKey of 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is XLQVCHSZSNMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O/c1-16-10-4-7(11)2-3-9(10)15-14-8(5-12)6-13/h2-4,15H,1H3.
What are the key properties of 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile?
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 279.10 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).