dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate

C13H14N2O6 — CID 3798415

IUPACdimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14N2O6/c1-4-7-13(11(16)20-2,12(17)21-3)10-6-5-9(8-14-10)15(18)19/h4-6,8H,1,7H2,2-3H3
InChIKeyMLHFMSYXQYSLDS-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.15
Rot. Bonds6

About dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate

dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate (PubChem CID 3798415) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate
PubChem CID3798415
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Namedimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14N2O6/c1-4-7-13(11(16)20-2,12(17)21-3)10-6-5-9(8-14-10)15(18)19/h4-6,8H,1,7H2,2-3H3
InChIKeyMLHFMSYXQYSLDS-UHFFFAOYSA-N
XLogP1.15
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate (CID 3798415) is dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate?
The InChIKey is MLHFMSYXQYSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-4-7-13(11(16)20-2,12(17)21-3)10-6-5-9(8-14-10)15(18)19/h4-6,8H,1,7H2,2-3H3.
What are the key properties of dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate has a molecular weight of 294.26 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-nitro-2-pyridinyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 3798415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).