methyl 4-fluoro-3-nitrobenzoate

C8H6FNO4 — CID 5219721

IUPACmethyl 4-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKeyCNJJSTPBUHAEFH-UHFFFAOYSA-N
MW199.14 g/mol
LogP1.52
Rot. Bonds2

About methyl 4-fluoro-3-nitrobenzoate

methyl 4-fluoro-3-nitrobenzoate (PubChem CID 5219721) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is methyl 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-nitrobenzoate
PubChem CID5219721
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Namemethyl 4-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKeyCNJJSTPBUHAEFH-UHFFFAOYSA-N
XLogP1.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-nitrobenzoate?
The IUPAC name of methyl 4-fluoro-3-nitrobenzoate (CID 5219721) is methyl 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for methyl 4-fluoro-3-nitrobenzoate?
The canonical SMILES for methyl 4-fluoro-3-nitrobenzoate is COC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-fluoro-3-nitrobenzoate?
The InChIKey is CNJJSTPBUHAEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3.
What are the key properties of methyl 4-fluoro-3-nitrobenzoate?
methyl 4-fluoro-3-nitrobenzoate has a molecular weight of 199.14 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 5219721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).