1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene

C9H7F2NO2 — CID 24721448

IUPAC1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1cc(F)ccc1F)[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO2/c1-6(12(13)14)4-7-5-8(10)2-3-9(7)11/h2-5H,1H3/b6-4+
InChIKeyIEJLYPNEPQXFCV-GQCTYLIASA-N
MW199.16 g/mol
LogP2.60
Rot. Bonds2

About 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene

1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 24721448) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID24721448
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1cc(F)ccc1F)[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO2/c1-6(12(13)14)4-7-5-8(10)2-3-9(7)11/h2-5H,1H3/b6-4+
InChIKeyIEJLYPNEPQXFCV-GQCTYLIASA-N
XLogP2.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
4-fluoro-1-(3-nitrophenyl)-2-[(E)-2-nitroprop-1-enyl]benzene
CID 172579003
1-fluoro-3-(2-nitroprop-1-enyl)benzene
CID 74315808
1-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147
1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane
CID 161362156
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
CID 24988512
2-[(2,5-difluorophenyl)methylidene]-3-methylbutan-1-ol
CID 79334533
4-fluoro-2-[(E)-2-nitrobut-1-enyl]phenol
CID 169099113
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
CID 96838868
2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
CID 79335632

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene (CID 24721448) is 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1cc(F)ccc1F)[N+](=O)[O-].
What is the InChIKey of 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is IEJLYPNEPQXFCV-GQCTYLIASA-N. The full InChI is InChI=1S/C9H7F2NO2/c1-6(12(13)14)4-7-5-8(10)2-3-9(7)11/h2-5H,1H3/b6-4+.
What are the key properties of 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene?
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 199.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 24721448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).