4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile

C13H12F2N2O3 — CID 155580547

IUPAC4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile
SMILESC=C(C)C(F)(F)CCOc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F2N2O3/c1-9(2)13(14,15)5-6-20-12-4-3-10(8-16)7-11(12)17(18)19/h3-4,7H,1,5-6H2,2H3
InChIKeyNPQMEZJIANARKP-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.45
Rot. Bonds6

About 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile

4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile (PubChem CID 155580547) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile
PubChem CID155580547
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile
SMILESC=C(C)C(F)(F)CCOc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F2N2O3/c1-9(2)13(14,15)5-6-20-12-4-3-10(8-16)7-11(12)17(18)19/h3-4,7H,1,5-6H2,2H3
InChIKeyNPQMEZJIANARKP-UHFFFAOYSA-N
XLogP3.45
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile (CID 155580547) is 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile is C=C(C)C(F)(F)CCOc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile?
The InChIKey is NPQMEZJIANARKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-9(2)13(14,15)5-6-20-12-4-3-10(8-16)7-11(12)17(18)19/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile?
4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile has a molecular weight of 282.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-4-methylpent-4-enoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 155580547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).