2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile

C13H13FN4O2 — CID 169340200

IUPAC2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile
SMILESCOCCCOc1ccc(NN=C(C#N)C#N)cc1F
InChIInChI=1S/C13H13FN4O2/c1-19-5-2-6-20-13-4-3-10(7-12(13)14)17-18-11(8-15)9-16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyMKEXMRLZZNPNQG-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.06
Rot. Bonds7

About 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile

2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340200) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169340200
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile
SMILESCOCCCOc1ccc(NN=C(C#N)C#N)cc1F
InChIInChI=1S/C13H13FN4O2/c1-19-5-2-6-20-13-4-3-10(7-12(13)14)17-18-11(8-15)9-16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyMKEXMRLZZNPNQG-UHFFFAOYSA-N
XLogP2.06
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340479
2-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339007
2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327
2-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336
2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608748
2-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169340481
2-[(3,4-difluoro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341897
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 163787838
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339030
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]octanamide
CID 60574223
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341217

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile (CID 169340200) is 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile is COCCCOc1ccc(NN=C(C#N)C#N)cc1F.
What is the InChIKey of 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is MKEXMRLZZNPNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-19-5-2-6-20-13-4-3-10(7-12(13)14)17-18-11(8-15)9-16/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile?
2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 276.27 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).