dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate

C11H9ClFNO6 — CID 15390180

IUPACdimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClFNO6/c1-19-10(15)9(11(16)20-2)5-3-7(13)8(14(17)18)4-6(5)12/h3-4,9H,1-2H3
InChIKeyHZCCEJOLOUVJOW-UHFFFAOYSA-N
MW305.65 g/mol
LogP1.82
Rot. Bonds4

About dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate

dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate (PubChem CID 15390180) has the molecular formula C11H9ClFNO6 and a molecular weight of 305.65 g/mol. Its IUPAC name is dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
PubChem CID15390180
Molecular FormulaC11H9ClFNO6
Molecular Weight305.65 g/mol
Exact Mass305.01
IUPAC Namedimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClFNO6/c1-19-10(15)9(11(16)20-2)5-3-7(13)8(14(17)18)4-6(5)12/h3-4,9H,1-2H3
InChIKeyHZCCEJOLOUVJOW-UHFFFAOYSA-N
XLogP1.82
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate
CID 11797609
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
CID 24824335
methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
CID 148613290
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
CID 14912738
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate (CID 15390180) is dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1cc(F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate?
The InChIKey is HZCCEJOLOUVJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO6/c1-19-10(15)9(11(16)20-2)5-3-7(13)8(14(17)18)4-6(5)12/h3-4,9H,1-2H3.
What are the key properties of dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate?
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate has a molecular weight of 305.65 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate is sourced from PubChem (CID 15390180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).