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

C11H9BrClNO6 — CID 170351423

IUPACdimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(Br)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrClNO6/c1-19-10(15)9(11(16)20-2)5-3-6(12)7(13)4-8(5)14(17)18/h3-4,9H,1-2H3
InChIKeyGYZFJNQKZFYXOB-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.44
Rot. Bonds4

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

dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate (PubChem CID 170351423) has the molecular formula C11H9BrClNO6 and a molecular weight of 366.55 g/mol. Its IUPAC name is dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
PubChem CID170351423
Molecular FormulaC11H9BrClNO6
Molecular Weight366.55 g/mol
Exact Mass364.93
IUPAC Namedimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(Br)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrClNO6/c1-19-10(15)9(11(16)20-2)5-3-6(12)7(13)4-8(5)14(17)18/h3-4,9H,1-2H3
InChIKeyGYZFJNQKZFYXOB-UHFFFAOYSA-N
XLogP2.44
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.44
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-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
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-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
CID 67760003
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate (CID 170351423) is dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1cc(Br)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate?
The InChIKey is GYZFJNQKZFYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO6/c1-19-10(15)9(11(16)20-2)5-3-6(12)7(13)4-8(5)14(17)18/h3-4,9H,1-2H3.
What are the key properties of dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate?
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate has a molecular weight of 366.55 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate is sourced from PubChem (CID 170351423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).