methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate

C9H5ClF3NO4 — CID 167314017

IUPACmethyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c1-18-8(15)5-2-4(14(16)17)3-6(10)7(5)9(11,12)13/h2-3H,1H3
InChIKeyIINPPMSEYKICMK-UHFFFAOYSA-N
MW283.59 g/mol
LogP3.05
Rot. Bonds2

About methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate

methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate (PubChem CID 167314017) has the molecular formula C9H5ClF3NO4 and a molecular weight of 283.59 g/mol. Its IUPAC name is methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
PubChem CID167314017
Molecular FormulaC9H5ClF3NO4
Molecular Weight283.59 g/mol
Exact Mass282.99
IUPAC Namemethyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c1-18-8(15)5-2-4(14(16)17)3-6(10)7(5)9(11,12)13/h2-3H,1H3
InChIKeyIINPPMSEYKICMK-UHFFFAOYSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 53.05
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

methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097681
methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 86730833
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate (CID 167314017) is methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate is COC(=O)c1cc([N+](=O)[O-])cc(Cl)c1C(F)(F)F.
What is the InChIKey of methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate?
The InChIKey is IINPPMSEYKICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4/c1-18-8(15)5-2-4(14(16)17)3-6(10)7(5)9(11,12)13/h2-3H,1H3.
What are the key properties of methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate?
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate has a molecular weight of 283.59 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 167314017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).