dimethyl 2-[(2-nitrophenyl)methyl]propanedioate

C12H13NO6 — CID 71451158

IUPACdimethyl 2-[(2-nitrophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H13NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-6,9H,7H2,1-2H3
InChIKeyJTPCEKIPDRPTRV-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.10
Rot. Bonds5

About dimethyl 2-[(2-nitrophenyl)methyl]propanedioate

dimethyl 2-[(2-nitrophenyl)methyl]propanedioate (PubChem CID 71451158) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is dimethyl 2-[(2-nitrophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-nitrophenyl)methyl]propanedioate
PubChem CID71451158
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namedimethyl 2-[(2-nitrophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H13NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-6,9H,7H2,1-2H3
InChIKeyJTPCEKIPDRPTRV-UHFFFAOYSA-N
XLogP1.10
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.10
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-[(2-nitrophenyl)methyl]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-[(2-nitrophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-nitrophenyl)methyl]propanedioate (CID 71451158) is dimethyl 2-[(2-nitrophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-nitrophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-nitrophenyl)methyl]propanedioate is COC(=O)C(Cc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-nitrophenyl)methyl]propanedioate?
The InChIKey is JTPCEKIPDRPTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-6,9H,7H2,1-2H3.
What are the key properties of dimethyl 2-[(2-nitrophenyl)methyl]propanedioate?
dimethyl 2-[(2-nitrophenyl)methyl]propanedioate has a molecular weight of 267.24 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-nitrophenyl)methyl]propanedioate is sourced from PubChem (CID 71451158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).