1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate

C15H15F2NO5 — CID 159155492

IUPAC1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
SMILESC.COC(=O)c1c(O)cccc1F.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C8H7FO3.C6H4FNO2.CH4/c1-12-8(11)7-5(9)3-2-4-6(7)10;7-5-3-1-2-4-6(5)8(9)10;/h2-4,10H,1H3;1-4H;1H4
InChIKeyKJVKXHQJZLINAQ-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.69
Rot. Bonds2

About 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate

1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate (PubChem CID 159155492) has the molecular formula C15H15F2NO5 and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate.

Molecular Properties

Compound Name1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
PubChem CID159155492
Molecular FormulaC15H15F2NO5
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
SMILESC.COC(=O)c1c(O)cccc1F.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C8H7FO3.C6H4FNO2.CH4/c1-12-8(11)7-5(9)3-2-4-6(7)10;7-5-3-1-2-4-6(5)8(9)10;/h2-4,10H,1H3;1-4H;1H4
InChIKeyKJVKXHQJZLINAQ-UHFFFAOYSA-N
XLogP3.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
2-fluoro-6-nitrobenzoic acid
CID 603758
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
1-(2-fluoro-6-methoxyphenyl)-2-(2-nitrophenyl)ethanone
CID 65433449
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
CID 24824335
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
CID 59849929
2-fluoro-6-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 104916506
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate?
The IUPAC name of 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate (CID 159155492) is 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate.
What is the SMILES notation for 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate?
The canonical SMILES for 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate is C.COC(=O)c1c(O)cccc1F.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate?
The InChIKey is KJVKXHQJZLINAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3.C6H4FNO2.CH4/c1-12-8(11)7-5(9)3-2-4-6(7)10;7-5-3-1-2-4-6(5)8(9)10;/h2-4,10H,1H3;1-4H;1H4.
What are the key properties of 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate?
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate has a molecular weight of 327.28 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate is sourced from PubChem (CID 159155492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).