1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene

C9H9F2NO4 — CID 19094713

IUPAC1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene
SMILESCOC(OC)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2NO4/c1-15-9(16-2)5-3-6(10)7(11)4-8(5)12(13)14/h3-4,9H,1-2H3
InChIKeyHQTONJKHMSGVPI-UHFFFAOYSA-N
MW233.17 g/mol
LogP2.16
Rot. Bonds4

About 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene

1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene (PubChem CID 19094713) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene
PubChem CID19094713
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Name1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene
SMILESCOC(OC)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2NO4/c1-15-9(16-2)5-3-6(10)7(11)4-8(5)12(13)14/h3-4,9H,1-2H3
InChIKeyHQTONJKHMSGVPI-UHFFFAOYSA-N
XLogP2.16
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
4-fluoro-2-nitro-5-propan-2-yloxyaniline
CID 125493038
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 55217037
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
CID 155689872
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623

Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene?
The IUPAC name of 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene (CID 19094713) is 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene.
What is the SMILES notation for 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene?
The canonical SMILES for 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene is COC(OC)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene?
The InChIKey is HQTONJKHMSGVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c1-15-9(16-2)5-3-6(10)7(11)4-8(5)12(13)14/h3-4,9H,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene?
1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene has a molecular weight of 233.17 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene is sourced from PubChem (CID 19094713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).