dimethyl 2-(4-nitrophenyl)propanedioate

C11H11NO6 — CID 2764303

IUPACdimethyl 2-(4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-3-5-8(6-4-7)12(15)16/h3-6,9H,1-2H3
InChIKeyPYUABAXAUVLRNX-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.02
Rot. Bonds4

About dimethyl 2-(4-nitrophenyl)propanedioate

dimethyl 2-(4-nitrophenyl)propanedioate (PubChem CID 2764303) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is dimethyl 2-(4-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-nitrophenyl)propanedioate
PubChem CID2764303
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namedimethyl 2-(4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-3-5-8(6-4-7)12(15)16/h3-6,9H,1-2H3
InChIKeyPYUABAXAUVLRNX-UHFFFAOYSA-N
XLogP1.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)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 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
CID 11372009
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(4-nitrophenyl)propanedioate (CID 2764303) is dimethyl 2-(4-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 2-(4-nitrophenyl)propanedioate?
The InChIKey is PYUABAXAUVLRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-3-5-8(6-4-7)12(15)16/h3-6,9H,1-2H3.
What are the key properties of dimethyl 2-(4-nitrophenyl)propanedioate?
dimethyl 2-(4-nitrophenyl)propanedioate has a molecular weight of 253.21 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-nitrophenyl)propanedioate is sourced from PubChem (CID 2764303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).