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

C11H9ClFNO6 — CID 15390950

IUPACdimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFNO6/c1-19-10(15)9(11(16)20-2)5-3-7(13)6(12)4-8(5)14(17)18/h3-4,9H,1-2H3
InChIKeyWWBTVYQFHKIIPQ-UHFFFAOYSA-N
MW305.65 g/mol
LogP1.82
Rot. Bonds4

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

dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate (PubChem CID 15390950) has the molecular formula C11H9ClFNO6 and a molecular weight of 305.65 g/mol. Its IUPAC name is dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate
PubChem CID15390950
Molecular FormulaC11H9ClFNO6
Molecular Weight305.65 g/mol
Exact Mass305.01
IUPAC Namedimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFNO6/c1-19-10(15)9(11(16)20-2)5-3-7(13)6(12)4-8(5)14(17)18/h3-4,9H,1-2H3
InChIKeyWWBTVYQFHKIIPQ-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-(2-nitrophenyl)malonate
CID 5192815
4-Chloro-2-nitrobenzeneacetic acid
CID 271552
Dimethyl 2-allyl-2-(2-nitrophenyl)malonate
CID 3835800
Propanedioic acid, 2-(2-nitrophenyl)-, 1,3-diethyl ester
CID 12486450
Dimethyl 2-methyl-2-(2-nitrophenyl)malonate
CID 3724075
(4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester
CID 4655710
Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate
CID 10038811
2-(2-Fluoro-6-nitro-phenyl)-malonic acid dimethyl ester
CID 24824335
Dimethyl 2-(4-chloro-2-nitrophenyl)malonate
CID 2727544
2-(4-Chloro-5-fluoro-2-nitrophenyl)acetic acid
CID 86767882
2-(5-Fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid
CID 134890503
2-(2-Fluoro-6-nitrophenyl)-3-methoxy-3-oxopropanoic acid
CID 135051169

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate (CID 15390950) is dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate?
The InChIKey is WWBTVYQFHKIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO6/c1-19-10(15)9(11(16)20-2)5-3-7(13)6(12)4-8(5)14(17)18/h3-4,9H,1-2H3.
What are the key properties of dimethyl 2-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate?
dimethyl 2-(4-chloro-5-fluoro-2-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-(4-chloro-5-fluoro-2-nitrophenyl)propanedioate is sourced from PubChem (CID 15390950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).