2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile

C11H9BrN4O — CID 169338883

IUPAC2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1c(NN=C(C#N)C#N)ccc(Br)c1C
InChIInChI=1S/C11H9BrN4O/c1-7-9(12)3-4-10(11(7)17-2)16-15-8(5-13)6-14/h3-4,16H,1-2H3
InChIKeyBBMQIGCZCCDMLV-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.58
Rot. Bonds3

About 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile

2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169338883) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
PubChem CID169338883
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1c(NN=C(C#N)C#N)ccc(Br)c1C
InChIInChI=1S/C11H9BrN4O/c1-7-9(12)3-4-10(11(7)17-2)16-15-8(5-13)6-14/h3-4,16H,1-2H3
InChIKeyBBMQIGCZCCDMLV-UHFFFAOYSA-N
XLogP2.58
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.58
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

methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
N-(4-bromo-2-methoxy-3-methylphenyl)formamide
CID 168654128
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
2-[(2-iodo-4-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337862
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile
CID 169338667
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
2-[(3-bromo-2,4-dichlorophenyl)hydrazinylidene]propanedinitrile
CID 169341444
2-[(4-methoxy-2,1,3-benzoxadiazol-7-yl)hydrazinylidene]propanedinitrile
CID 169338596

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile (CID 169338883) is 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile is COc1c(NN=C(C#N)C#N)ccc(Br)c1C.
What is the InChIKey of 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is BBMQIGCZCCDMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O/c1-7-9(12)3-4-10(11(7)17-2)16-15-8(5-13)6-14/h3-4,16H,1-2H3.
What are the key properties of 2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile?
2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 293.12 g/mol, XLogP of 2.58, 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-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).