dimethyl 2-methyl-2-nitropropanedioate

C6H9NO6 — CID 14792715

IUPACdimethyl 2-methyl-2-nitropropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C6H9NO6/c1-6(7(10)11,4(8)12-2)5(9)13-3/h1-3H3
InChIKeyKMLGQKABTGQAES-UHFFFAOYSA-N
MW191.14 g/mol
LogP-0.63
Rot. Bonds3

About dimethyl 2-methyl-2-nitropropanedioate

dimethyl 2-methyl-2-nitropropanedioate (PubChem CID 14792715) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is dimethyl 2-methyl-2-nitropropanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-nitropropanedioate
PubChem CID14792715
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Namedimethyl 2-methyl-2-nitropropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C6H9NO6/c1-6(7(10)11,4(8)12-2)5(9)13-3/h1-3H3
InChIKeyKMLGQKABTGQAES-UHFFFAOYSA-N
XLogP-0.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-0.63
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'}

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Related Compounds

Diethyl nitromalonate
CID 97657
Dimethyl nitromalonate
CID 226085
Ethyl 2-methyl-2-nitropropanoate
CID 220646
Diethyl 2-methyl-2-nitromalonate
CID 4111365
Diethyl fluoro(nitro)propanedioate
CID 284709
Dimethyl 2-fluoro-2-nitropropanedioate
CID 134986144
Methyl 2-methyl-2-nitropropanoate
CID 13004290
Diethyl 2-ethyl-2-nitropropanedioate
CID 12406912
Propyl 2-methyl-2-nitropropanoate
CID 134985631
Ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate
CID 21225070
Dimethyl 2-methyl-2-nitrosopropanedioate
CID 22104789
3-Methoxy-2-methyl-2-nitro-3-oxopropanoic acid
CID 87338642

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-nitropropanedioate?
The IUPAC name of dimethyl 2-methyl-2-nitropropanedioate (CID 14792715) is dimethyl 2-methyl-2-nitropropanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-nitropropanedioate?
The canonical SMILES for dimethyl 2-methyl-2-nitropropanedioate is COC(=O)C(C)(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methyl-2-nitropropanedioate?
The InChIKey is KMLGQKABTGQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6/c1-6(7(10)11,4(8)12-2)5(9)13-3/h1-3H3.
What are the key properties of dimethyl 2-methyl-2-nitropropanedioate?
dimethyl 2-methyl-2-nitropropanedioate has a molecular weight of 191.14 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-nitropropanedioate is sourced from PubChem (CID 14792715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).