2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile

C11H8BrClN4O — CID 169338504

IUPAC2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
SMILESCCOc1c(Br)cc(Cl)cc1NN=C(C#N)C#N
InChIInChI=1S/C11H8BrClN4O/c1-2-18-11-9(12)3-7(13)4-10(11)17-16-8(5-14)6-15/h3-4,17H,2H2,1H3
InChIKeyRPPXABGGKKQTIU-UHFFFAOYSA-N
MW327.57 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile

2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169338504) has the molecular formula C11H8BrClN4O and a molecular weight of 327.57 g/mol. Its IUPAC name is 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
PubChem CID169338504
Molecular FormulaC11H8BrClN4O
Molecular Weight327.57 g/mol
Exact Mass325.96
IUPAC Name2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
SMILESCCOc1c(Br)cc(Cl)cc1NN=C(C#N)C#N
InChIInChI=1S/C11H8BrClN4O/c1-2-18-11-9(12)3-7(13)4-10(11)17-16-8(5-14)6-15/h3-4,17H,2H2,1H3
InChIKeyRPPXABGGKKQTIU-UHFFFAOYSA-N
XLogP3.32
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 53.32
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-[(2-ethoxy-3,5-difluorophenyl)hydrazinylidene]propanedinitrile
CID 169341879
3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343406
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
2-[(2-bromo-4-chloro-6-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169337375
2-[(2,5-diethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341784
N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 43690709
2-[(3-bromo-5-chloro-2-ethoxyanilino)methyl]-2-ethylbutan-1-ol
CID 81412513
N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide
CID 112725225
6-amino-N-(3-bromo-5-chloro-2-ethoxyphenyl)hexanamide
CID 43704625
N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
2-[(2-ethoxy-5-iodophenyl)hydrazinylidene]propanedinitrile
CID 169341191

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile (CID 169338504) is 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile is CCOc1c(Br)cc(Cl)cc1NN=C(C#N)C#N.
What is the InChIKey of 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is RPPXABGGKKQTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O/c1-2-18-11-9(12)3-7(13)4-10(11)17-16-8(5-14)6-15/h3-4,17H,2H2,1H3.
What are the key properties of 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile?
2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 327.57 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).