2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline

C15H15F2N3O6 — CID 158973677

IUPAC2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline
SMILESCOCCOc1cc(N)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C9H12N2O4.C6H3F2NO2/c1-14-4-5-15-9-6-7(10)2-3-8(9)11(12)13;7-4-1-2-6(9(10)11)5(8)3-4/h2-3,6H,4-5,10H2,1H3;1-3H
InChIKeyJOCUMSPBKVQXQJ-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.08
Rot. Bonds6

About 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline

2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline (PubChem CID 158973677) has the molecular formula C15H15F2N3O6 and a molecular weight of 371.30 g/mol. Its IUPAC name is 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline
PubChem CID158973677
Molecular FormulaC15H15F2N3O6
Molecular Weight371.30 g/mol
Exact Mass371.09
IUPAC Name2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline
SMILESCOCCOc1cc(N)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C9H12N2O4.C6H3F2NO2/c1-14-4-5-15-9-6-7(10)2-3-8(9)11(12)13;7-4-1-2-6(9(10)11)5(8)3-4/h2-3,6H,4-5,10H2,1H3;1-3H
InChIKeyJOCUMSPBKVQXQJ-UHFFFAOYSA-N
XLogP3.08
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline
CID 18672688
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
CID 115687928
4-[7-(2-methoxyethoxy)-6-nitroquinolin-4-yl]oxyaniline
CID 142410654

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline?
The IUPAC name of 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline (CID 158973677) is 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline.
What is the SMILES notation for 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline?
The canonical SMILES for 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline is COCCOc1cc(N)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline?
The InChIKey is JOCUMSPBKVQXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.C6H3F2NO2/c1-14-4-5-15-9-6-7(10)2-3-8(9)11(12)13;7-4-1-2-6(9(10)11)5(8)3-4/h2-3,6H,4-5,10H2,1H3;1-3H.
What are the key properties of 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline?
2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline has a molecular weight of 371.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline is sourced from PubChem (CID 158973677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).