dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate

C11H12N2O6 — CID 3810882

IUPACdimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12N2O6/c1-11(9(14)18-2,10(15)19-3)8-5-4-7(6-12-8)13(16)17/h4-6H,1-3H3
InChIKeyDRRSHNFSYZFAIT-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.59
Rot. Bonds4

About dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate

dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate (PubChem CID 3810882) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate
PubChem CID3810882
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Namedimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12N2O6/c1-11(9(14)18-2,10(15)19-3)8-5-4-7(6-12-8)13(16)17/h4-6H,1-3H3
InChIKeyDRRSHNFSYZFAIT-UHFFFAOYSA-N
XLogP0.59
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.59
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate?
The IUPAC name of dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate (CID 3810882) is dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate is COC(=O)C(C)(C(=O)OC)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate?
The InChIKey is DRRSHNFSYZFAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-11(9(14)18-2,10(15)19-3)8-5-4-7(6-12-8)13(16)17/h4-6H,1-3H3.
What are the key properties of dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate?
dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate has a molecular weight of 268.23 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)propanedioate is sourced from PubChem (CID 3810882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).