methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate

C10H5F3N2O5 — CID 134648232

IUPACmethyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C10H5F3N2O5/c1-19-9(16)6-3-2-5(4-14)7(15(17)18)8(6)20-10(11,12)13/h2-3H,1H3
InChIKeyNOTNFIWQWYCTRV-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.15
Rot. Bonds3

About methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate

methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate (PubChem CID 134648232) has the molecular formula C10H5F3N2O5 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
PubChem CID134648232
Molecular FormulaC10H5F3N2O5
Molecular Weight290.15 g/mol
Exact Mass290.02
IUPAC Namemethyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C10H5F3N2O5/c1-19-9(16)6-3-2-5(4-14)7(15(17)18)8(6)20-10(11,12)13/h2-3H,1H3
InChIKeyNOTNFIWQWYCTRV-UHFFFAOYSA-N
XLogP2.15
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate (CID 134648232) is methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate?
The InChIKey is NOTNFIWQWYCTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O5/c1-19-9(16)6-3-2-5(4-14)7(15(17)18)8(6)20-10(11,12)13/h2-3H,1H3.
What are the key properties of methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate?
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate has a molecular weight of 290.15 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134648232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).