methyl 2,2-dimethyl-4-nitrobutanoate

C7H13NO4 — CID 146050060

IUPACmethyl 2,2-dimethyl-4-nitrobutanoate
SMILESCOC(=O)C(C)(C)CC[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3
InChIKeyILCKRJWYDVZISB-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.85
Rot. Bonds4

About methyl 2,2-dimethyl-4-nitrobutanoate

methyl 2,2-dimethyl-4-nitrobutanoate (PubChem CID 146050060) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-nitrobutanoate
PubChem CID146050060
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl 2,2-dimethyl-4-nitrobutanoate
SMILESCOC(=O)C(C)(C)CC[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3
InChIKeyILCKRJWYDVZISB-UHFFFAOYSA-N
XLogP0.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-4-nitrobutanoate 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 2,2-dimethyl-4-nitrobutanoate?
The IUPAC name of methyl 2,2-dimethyl-4-nitrobutanoate (CID 146050060) is methyl 2,2-dimethyl-4-nitrobutanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-nitrobutanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-nitrobutanoate is COC(=O)C(C)(C)CC[N+](=O)[O-].
What is the InChIKey of methyl 2,2-dimethyl-4-nitrobutanoate?
The InChIKey is ILCKRJWYDVZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-nitrobutanoate?
methyl 2,2-dimethyl-4-nitrobutanoate has a molecular weight of 175.18 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-nitrobutanoate is sourced from PubChem (CID 146050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).