Methyl 4-fluoro-2-methyl-3-nitrobenzoate

HCID 58575232

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(F)c([N+](=O)[O-])c1C
InChIKey: WWECTNRZJYIRLT-UHFFFAOYSA-N
Molecular formula: C9H8FNO4
Average molar mass: 213.16 g/mol
Monoisotopic mass: 213.0437359

Names & identifiers

Preferred name: Methyl 4-fluoro-2-methyl-3-nitrobenzoate
IUPAC: methyl 4-fluoro-2-methyl-3-nitrobenzoate

Names & synonyms

methyl 4-fluoro-2-methyl-3-nitrobenzoate1079991-69-7MFCD28797654SCHEMBL543239WWECTNRZJYIRLT-UHFFFAOYSA-NAS-96953SY419701DB-188017methyl 4-fluoro-2-methyl-3-nitro-benzoateD96217F783736Benzoic acid, 4-fluoro-2-methyl-3-nitro-, methyl ester

Database identifiers

PubChem CID: 58575232

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 265

Related reactions

8 records

New reaction record

HRID 150565As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 810219As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1189452As reactantuspto-grants-2014_03

HRID 1189470As reactantuspto-grants-2014_03

HRID 1215541As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1639802As reactantuspto-grants-2012_02

HRID 1807840As reactantuspto-grants-2013_01

HRID 1807858As reactantuspto-grants-2013_01

Compound notes

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