1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane

C14H13F2IN2O6 — CID 159872885

IUPAC1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane
SMILESCI.COc1cc([N+](=O)[O-])ccc1F.O=[N+]([O-])c1ccc(F)c(O)c1
InChIInChI=1S/C7H6FNO3.C6H4FNO3.CH3I/c1-12-7-4-5(9(10)11)2-3-6(7)8;7-5-2-1-4(8(10)11)3-6(5)9;1-2/h2-4H,1H3;1-3,9H;1H3
InChIKeyNSNMNXHQUDKGTF-UHFFFAOYSA-N
MW470.17 g/mol
LogP4.23
Rot. Bonds3

About 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane

1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane (PubChem CID 159872885) has the molecular formula C14H13F2IN2O6 and a molecular weight of 470.17 g/mol. Its IUPAC name is 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane.

Molecular Properties

Compound Name1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane
PubChem CID159872885
Molecular FormulaC14H13F2IN2O6
Molecular Weight470.17 g/mol
Exact Mass469.98
IUPAC Name1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane
SMILESCI.COc1cc([N+](=O)[O-])ccc1F.O=[N+]([O-])c1ccc(F)c(O)c1
InChIInChI=1S/C7H6FNO3.C6H4FNO3.CH3I/c1-12-7-4-5(9(10)11)2-3-6(7)8;7-5-2-1-4(8(10)11)3-6(5)9;1-2/h2-4H,1H3;1-3,9H;1H3
InChIKeyNSNMNXHQUDKGTF-UHFFFAOYSA-N
XLogP4.23
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.17
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane with MolForge

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

Launch Full Analysis

Related Compounds

ethane;2-methoxy-4-nitrophenol
CID 91188946
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-ethyl-5-nitrophenol
CID 18980077
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415751
2-methoxy-4-nitrobenzoate
CID 6995516
tert-butyl-(2-fluoro-5-nitrophenoxy)-dimethylsilane
CID 125116243
N-(4-fluoro-3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 124620748
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane?
The IUPAC name of 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane (CID 159872885) is 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane.
What is the SMILES notation for 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane?
The canonical SMILES for 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane is CI.COc1cc([N+](=O)[O-])ccc1F.O=[N+]([O-])c1ccc(F)c(O)c1.
What is the InChIKey of 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane?
The InChIKey is NSNMNXHQUDKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO3.C6H4FNO3.CH3I/c1-12-7-4-5(9(10)11)2-3-6(7)8;7-5-2-1-4(8(10)11)3-6(5)9;1-2/h2-4H,1H3;1-3,9H;1H3.
What are the key properties of 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane?
1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane has a molecular weight of 470.17 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane is sourced from PubChem (CID 159872885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).