1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene

C9H7F2NO2 — CID 126653279

IUPAC1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
SMILESCc1cc(F)c(/C=C/[N+](=O)[O-])cc1F
InChIInChI=1S/C9H7F2NO2/c1-6-4-9(11)7(5-8(6)10)2-3-12(13)14/h2-5H,1H3/b3-2+
InChIKeyKWWYDSCAPKEGQF-NSCUHMNNSA-N
MW199.16 g/mol
LogP2.52
Rot. Bonds2

About 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene

1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene (PubChem CID 126653279) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
PubChem CID126653279
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
SMILESCc1cc(F)c(/C=C/[N+](=O)[O-])cc1F
InChIInChI=1S/C9H7F2NO2/c1-6-4-9(11)7(5-8(6)10)2-3-12(13)14/h2-5H,1H3/b3-2+
InChIKeyKWWYDSCAPKEGQF-NSCUHMNNSA-N
XLogP2.52
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 ≤ 52.52
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

1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
CID 89106742
1,2,5-trifluoro-3-(2-nitroethenyl)benzene
CID 123746905
1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
CID 54409643
1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
CID 23502673
5-methyl-6-(2-nitroethenyl)-2,3-dihydro-1H-indene
CID 131880139
2,5-dimethyl-3-(2-nitroethenyl)thiophene
CID 76913006
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene
CID 142352492
1,2-bis(2-nitroethenyl)benzene
CID 154283712
4-fluoro-3-[(E)-2-nitroethenyl]pyridine
CID 119082644
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene (CID 126653279) is 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene is Cc1cc(F)c(/C=C/[N+](=O)[O-])cc1F.
What is the InChIKey of 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene?
The InChIKey is KWWYDSCAPKEGQF-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H7F2NO2/c1-6-4-9(11)7(5-8(6)10)2-3-12(13)14/h2-5H,1H3/b3-2+.
What are the key properties of 1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene?
1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene has a molecular weight of 199.16 g/mol, XLogP of 2.52, 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-methyl-5-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 126653279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).