dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate

C14H17NO7 — CID 2829269

IUPACdimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C14H17NO7/c1-20-10-6-4-9(5-7-10)11(8-15(18)19)12(13(16)21-2)14(17)22-3/h4-7,11-12H,8H2,1-3H3
InChIKeySODLTWNUTJKLEG-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.02
Rot. Bonds7

About dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate

dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 2829269) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
PubChem CID2829269
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Namedimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C14H17NO7/c1-20-10-6-4-9(5-7-10)11(8-15(18)19)12(13(16)21-2)14(17)22-3/h4-7,11-12H,8H2,1-3H3
InChIKeySODLTWNUTJKLEG-UHFFFAOYSA-N
XLogP1.02
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate (CID 2829269) is dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is SODLTWNUTJKLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-20-10-6-4-9(5-7-10)11(8-15(18)19)12(13(16)21-2)14(17)22-3/h4-7,11-12H,8H2,1-3H3.
What are the key properties of dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 311.29 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 2829269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).