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

C11H10ClNO6 — CID 2727544

IUPACdimethyl 2-(4-chloro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3
InChIKeyXNQGJNNDVKLNQO-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.68
Rot. Bonds4

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

dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate (PubChem CID 2727544) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chloro-2-nitrophenyl)propanedioate
PubChem CID2727544
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Namedimethyl 2-(4-chloro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3
InChIKeyXNQGJNNDVKLNQO-UHFFFAOYSA-N
XLogP1.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate (CID 2727544) is dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate?
The InChIKey is XNQGJNNDVKLNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3.
What are the key properties of dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate?
dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate has a molecular weight of 287.66 g/mol, XLogP of 1.68, 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-2-nitrophenyl)propanedioate is sourced from PubChem (CID 2727544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).