diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate

C14H16ClNO6 — CID 12854241

IUPACdiethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H16ClNO6/c1-4-21-12(17)14(3,13(18)22-5-2)9-6-7-11(16(19)20)10(15)8-9/h6-8H,4-5H2,1-3H3
InChIKeyUCPDPMHNVNYSTI-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.63
Rot. Bonds6

About diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate

diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate (PubChem CID 12854241) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate
PubChem CID12854241
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Namediethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H16ClNO6/c1-4-21-12(17)14(3,13(18)22-5-2)9-6-7-11(16(19)20)10(15)8-9/h6-8H,4-5H2,1-3H3
InChIKeyUCPDPMHNVNYSTI-UHFFFAOYSA-N
XLogP2.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.63
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 diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate (CID 12854241) is diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate?
The InChIKey is UCPDPMHNVNYSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6/c1-4-21-12(17)14(3,13(18)22-5-2)9-6-7-11(16(19)20)10(15)8-9/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate?
diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate has a molecular weight of 329.74 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-chloro-4-nitrophenyl)-2-methylpropanedioate is sourced from PubChem (CID 12854241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).