1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene

C9H7F2NO3 — CID 142352492

IUPAC1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene
SMILES[2H]C([2H])([2H])Oc1cc(F)c(/C=C/[N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H7F2NO3/c1-15-6-4-8(10)7(9(11)5-6)2-3-12(13)14/h2-5H,1H3/b3-2+/i1D3
InChIKeyTUJQVDNFDKDGQA-SMQGVBCRSA-N
MW218.17 g/mol
LogP2.22
Rot. Bonds4

About 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene

1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene (PubChem CID 142352492) has the molecular formula C9H7F2NO3 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene
PubChem CID142352492
Molecular FormulaC9H7F2NO3
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene
SMILES[2H]C([2H])([2H])Oc1cc(F)c(/C=C/[N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H7F2NO3/c1-15-6-4-8(10)7(9(11)5-6)2-3-12(13)14/h2-5H,1H3/b3-2+/i1D3
InChIKeyTUJQVDNFDKDGQA-SMQGVBCRSA-N
XLogP2.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene?
The IUPAC name of 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene (CID 142352492) is 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene?
The canonical SMILES for 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene is [2H]C([2H])([2H])Oc1cc(F)c(/C=C/[N+](=O)[O-])c(F)c1.
What is the InChIKey of 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene?
The InChIKey is TUJQVDNFDKDGQA-SMQGVBCRSA-N. The full InChI is InChI=1S/C9H7F2NO3/c1-15-6-4-8(10)7(9(11)5-6)2-3-12(13)14/h2-5H,1H3/b3-2+/i1D3.
What are the key properties of 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene?
1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene has a molecular weight of 218.17 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[(E)-2-nitroethenyl]-5-(trideuteriomethoxy)benzene is sourced from PubChem (CID 142352492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).