Methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate

HCID 11965778

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1N
InChIKey: YPFUHFOLSYLYNX-UHFFFAOYSA-N
Molecular formula: C9H7F3N2O4
Average molar mass: 264.16 g/mol

Names & identifiers

Preferred name: Methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate
IUPAC: methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate

Names & synonyms

Methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate875155-19-42-amino-5-nitro-4-trifluoromethyl-benzoic acid methyl esterSCHEMBL2390749MFCD26398821AKOS037646394AS-68578DB-329956CS-0062150W18183Methyl2-amino-5-nitro-4-(trifluoromethyl)benzoate

Database identifiers

PubChem CID: 11965778

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 98.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 342

Related reactions

14 records

New reaction record

HRID 93821As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 111734As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 833025As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 906562As productuspto-grants-2011_09

HRID 906563As reactantuspto-grants-2011_09

HRID 1441587As productuspto-grants-2010_02

HRID 1441588As reactantuspto-grants-2010_02

HRID 1894067As productuspto-grants-2013_08

Compound notes

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