dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate

C14H14N2O8 — CID 3369549

IUPACdimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O8/c1-4-7-14(12(17)23-2,13(18)24-3)10-6-5-9(15(19)20)8-11(10)16(21)22/h4-6,8H,1,7H2,2-3H3
InChIKeyKBKMMTLIXRIJFK-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.66
Rot. Bonds7

About dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate

dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate (PubChem CID 3369549) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate
PubChem CID3369549
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Namedimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O8/c1-4-7-14(12(17)23-2,13(18)24-3)10-6-5-9(15(19)20)8-11(10)16(21)22/h4-6,8H,1,7H2,2-3H3
InChIKeyKBKMMTLIXRIJFK-UHFFFAOYSA-N
XLogP1.66
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate (CID 3369549) is dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate?
The InChIKey is KBKMMTLIXRIJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O8/c1-4-7-14(12(17)23-2,13(18)24-3)10-6-5-9(15(19)20)8-11(10)16(21)22/h4-6,8H,1,7H2,2-3H3.
What are the key properties of dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate has a molecular weight of 338.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 3369549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).