2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile

C10H6F2N4O — CID 169341897

IUPAC2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1cc(NN=C(C#N)C#N)cc(F)c1F
InChIInChI=1S/C10H6F2N4O/c1-17-9-3-6(2-8(11)10(9)12)15-16-7(4-13)5-14/h2-3,15H,1H3
InChIKeyDNMVGOBUTAUGOR-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.79
Rot. Bonds3

About 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile

2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169341897) has the molecular formula C10H6F2N4O and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
PubChem CID169341897
Molecular FormulaC10H6F2N4O
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1cc(NN=C(C#N)C#N)cc(F)c1F
InChIInChI=1S/C10H6F2N4O/c1-17-9-3-6(2-8(11)10(9)12)15-16-7(4-13)5-14/h2-3,15H,1H3
InChIKeyDNMVGOBUTAUGOR-UHFFFAOYSA-N
XLogP1.79
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.79
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-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336
2-[(5-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340200
2-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169340481
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
2-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340479
2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327
2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339325
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341217
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
5-[2-(dicyanomethylidene)hydrazinyl]-2-methoxy-N,N-dimethylbenzamide
CID 169338345
2-[(2,6-difluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339068

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile (CID 169341897) is 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile is COc1cc(NN=C(C#N)C#N)cc(F)c1F.
What is the InChIKey of 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is DNMVGOBUTAUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O/c1-17-9-3-6(2-8(11)10(9)12)15-16-7(4-13)5-14/h2-3,15H,1H3.
What are the key properties of 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile?
2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 236.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).