methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate

C7H11NO5 — CID 134997085

IUPACmethyl 3-methyl-2-(nitromethyl)-4-oxobutanoate
SMILESCOC(=O)C(C[N+](=O)[O-])C(C)C=O
InChIInChI=1S/C7H11NO5/c1-5(4-9)6(3-8(11)12)7(10)13-2/h4-6H,3H2,1-2H3
InChIKeyJVDUDZKKQQLGJE-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.11
Rot. Bonds5

About methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate

methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate (PubChem CID 134997085) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(nitromethyl)-4-oxobutanoate
PubChem CID134997085
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namemethyl 3-methyl-2-(nitromethyl)-4-oxobutanoate
SMILESCOC(=O)C(C[N+](=O)[O-])C(C)C=O
InChIInChI=1S/C7H11NO5/c1-5(4-9)6(3-8(11)12)7(10)13-2/h4-6H,3H2,1-2H3
InChIKeyJVDUDZKKQQLGJE-UHFFFAOYSA-N
XLogP-0.11
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate 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 methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate?
The IUPAC name of methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate (CID 134997085) is methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate is COC(=O)C(C[N+](=O)[O-])C(C)C=O.
What is the InChIKey of methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate?
The InChIKey is JVDUDZKKQQLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-5(4-9)6(3-8(11)12)7(10)13-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate?
methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate has a molecular weight of 189.17 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate is sourced from PubChem (CID 134997085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).