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

C13H15NO7 — CID 3988773

IUPACdimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C13H15NO7/c1-20-12(16)11(13(17)21-2)10(7-14(18)19)8-3-5-9(15)6-4-8/h3-6,10-11,15H,7H2,1-2H3
InChIKeyJDBQTUPOIFWKJS-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.71
Rot. Bonds6

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

dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 3988773) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
PubChem CID3988773
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Namedimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C13H15NO7/c1-20-12(16)11(13(17)21-2)10(7-14(18)19)8-3-5-9(15)6-4-8/h3-6,10-11,15H,7H2,1-2H3
InChIKeyJDBQTUPOIFWKJS-UHFFFAOYSA-N
XLogP0.71
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
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'}

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Related Compounds

dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
CID 98067227
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate (CID 3988773) is dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is JDBQTUPOIFWKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-20-12(16)11(13(17)21-2)10(7-14(18)19)8-3-5-9(15)6-4-8/h3-6,10-11,15H,7H2,1-2H3.
What are the key properties of dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate?
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 297.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 3988773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).