dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate

C14H15NO6 — CID 3835800

IUPACdimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c1-4-9-14(12(16)20-2,13(17)21-3)10-7-5-6-8-11(10)15(18)19/h4-8H,1,9H2,2-3H3
InChIKeyLVOZURVAWKHIEG-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.75
Rot. Bonds6

About dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate

dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate (PubChem CID 3835800) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate
PubChem CID3835800
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namedimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c1-4-9-14(12(16)20-2,13(17)21-3)10-7-5-6-8-11(10)15(18)19/h4-8H,1,9H2,2-3H3
InChIKeyLVOZURVAWKHIEG-UHFFFAOYSA-N
XLogP1.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-nitrophenyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate (CID 3835800) is dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate?
The InChIKey is LVOZURVAWKHIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-4-9-14(12(16)20-2,13(17)21-3)10-7-5-6-8-11(10)15(18)19/h4-8H,1,9H2,2-3H3.
What are the key properties of dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate has a molecular weight of 293.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-nitrophenyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 3835800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).