dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate

C15H19NO8 — CID 3123293

IUPACdimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO8/c1-21-11-6-5-9(7-12(11)22-2)10(8-16(19)20)13(14(17)23-3)15(18)24-4/h5-7,10,13H,8H2,1-4H3
InChIKeyOFXAFACDMSDAKU-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.03
Rot. Bonds8

About dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate

dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 3123293) has the molecular formula C15H19NO8 and a molecular weight of 341.32 g/mol. Its IUPAC name is dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
PubChem CID3123293
Molecular FormulaC15H19NO8
Molecular Weight341.32 g/mol
Exact Mass341.11
IUPAC Namedimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO8/c1-21-11-6-5-9(7-12(11)22-2)10(8-16(19)20)13(14(17)23-3)15(18)24-4/h5-7,10,13H,8H2,1-4H3
InChIKeyOFXAFACDMSDAKU-UHFFFAOYSA-N
XLogP1.03
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-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

Related Compounds

methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
CID 98067227
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate (CID 3123293) is dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is OFXAFACDMSDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO8/c1-21-11-6-5-9(7-12(11)22-2)10(8-16(19)20)13(14(17)23-3)15(18)24-4/h5-7,10,13H,8H2,1-4H3.
What are the key properties of dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate?
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 341.32 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 3123293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).