methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate

C12H13ClFNO4 — CID 54433480

IUPACmethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-12(2,11(16)19-3)6-7-4-10(15(17)18)9(14)5-8(7)13/h4-5H,6H2,1-3H3
InChIKeyWJDDDLLENQEPRD-UHFFFAOYSA-N
MW289.69 g/mol
LogP3.13
Rot. Bonds4

About methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate

methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate (PubChem CID 54433480) has the molecular formula C12H13ClFNO4 and a molecular weight of 289.69 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate
PubChem CID54433480
Molecular FormulaC12H13ClFNO4
Molecular Weight289.69 g/mol
Exact Mass289.05
IUPAC Namemethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-12(2,11(16)19-3)6-7-4-10(15(17)18)9(14)5-8(7)13/h4-5H,6H2,1-3H3
InChIKeyWJDDDLLENQEPRD-UHFFFAOYSA-N
XLogP3.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate (CID 54433480) is methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate?
The InChIKey is WJDDDLLENQEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4/c1-12(2,11(16)19-3)6-7-4-10(15(17)18)9(14)5-8(7)13/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate?
methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate has a molecular weight of 289.69 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 54433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).