1-(2,4-difluorophenyl)-3-nitropropan-2-imine

C9H8F2N2O2 — CID 91163391

IUPAC1-(2,4-difluorophenyl)-3-nitropropan-2-imine
SMILES[H]/N=C(/Cc1ccc(F)cc1F)C[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O2/c10-7-2-1-6(9(11)4-7)3-8(12)5-13(14)15/h1-2,4,12H,3,5H2/b12-8-
InChIKeyIICDNDFXKVSHBG-WQLSENKSSA-N
MW214.17 g/mol
LogP1.80
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-nitropropan-2-imine

1-(2,4-difluorophenyl)-3-nitropropan-2-imine (PubChem CID 91163391) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-nitropropan-2-imine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-nitropropan-2-imine
PubChem CID91163391
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name1-(2,4-difluorophenyl)-3-nitropropan-2-imine
SMILES[H]/N=C(/Cc1ccc(F)cc1F)C[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O2/c10-7-2-1-6(9(11)4-7)3-8(12)5-13(14)15/h1-2,4,12H,3,5H2/b12-8-
InChIKeyIICDNDFXKVSHBG-WQLSENKSSA-N
XLogP1.80
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-(2,4-difluorophenyl)-3-nitropropan-2-imine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-nitropropan-2-imine (CID 91163391) is 1-(2,4-difluorophenyl)-3-nitropropan-2-imine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-nitropropan-2-imine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-nitropropan-2-imine is [H]/N=C(/Cc1ccc(F)cc1F)C[N+](=O)[O-].
What is the InChIKey of 1-(2,4-difluorophenyl)-3-nitropropan-2-imine?
The InChIKey is IICDNDFXKVSHBG-WQLSENKSSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c10-7-2-1-6(9(11)4-7)3-8(12)5-13(14)15/h1-2,4,12H,3,5H2/b12-8-.
What are the key properties of 1-(2,4-difluorophenyl)-3-nitropropan-2-imine?
1-(2,4-difluorophenyl)-3-nitropropan-2-imine has a molecular weight of 214.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-nitropropan-2-imine is sourced from PubChem (CID 91163391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).