methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate

C9H6F3NO5 — CID 15109491

IUPACmethyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(O)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5/c1-18-8(15)4-2-7(14)5(9(10,11)12)3-6(4)13(16)17/h2-3,14H,1H3
InChIKeyZZZXURPDPOZFKA-UHFFFAOYSA-N
MW265.14 g/mol
LogP2.11
Rot. Bonds2

About methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate

methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate (PubChem CID 15109491) has the molecular formula C9H6F3NO5 and a molecular weight of 265.14 g/mol. Its IUPAC name is methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
PubChem CID15109491
Molecular FormulaC9H6F3NO5
Molecular Weight265.14 g/mol
Exact Mass265.02
IUPAC Namemethyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(O)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5/c1-18-8(15)4-2-7(14)5(9(10,11)12)3-6(4)13(16)17/h2-3,14H,1H3
InChIKeyZZZXURPDPOZFKA-UHFFFAOYSA-N
XLogP2.11
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.11
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-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 58964531
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate
CID 70841164
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate (CID 15109491) is methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate is COC(=O)c1cc(O)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
The InChIKey is ZZZXURPDPOZFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5/c1-18-8(15)4-2-7(14)5(9(10,11)12)3-6(4)13(16)17/h2-3,14H,1H3.
What are the key properties of methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate?
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate has a molecular weight of 265.14 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 15109491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).