methyl 2-methyl-2-nitropropanoate

C5H9NO4 — CID 13004290

IUPACmethyl 2-methyl-2-nitropropanoate
SMILESCOC(=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c1-5(2,6(8)9)4(7)10-3/h1-3H3
InChIKeyOACSIPCDWZXDBP-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.21
Rot. Bonds2

About methyl 2-methyl-2-nitropropanoate

methyl 2-methyl-2-nitropropanoate (PubChem CID 13004290) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is methyl 2-methyl-2-nitropropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-nitropropanoate
PubChem CID13004290
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Namemethyl 2-methyl-2-nitropropanoate
SMILESCOC(=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C5H9NO4/c1-5(2,6(8)9)4(7)10-3/h1-3H3
InChIKeyOACSIPCDWZXDBP-UHFFFAOYSA-N
XLogP0.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.21
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-nitropropanoate?
The IUPAC name of methyl 2-methyl-2-nitropropanoate (CID 13004290) is methyl 2-methyl-2-nitropropanoate.
What is the SMILES notation for methyl 2-methyl-2-nitropropanoate?
The canonical SMILES for methyl 2-methyl-2-nitropropanoate is COC(=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-2-nitropropanoate?
The InChIKey is OACSIPCDWZXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-5(2,6(8)9)4(7)10-3/h1-3H3.
What are the key properties of methyl 2-methyl-2-nitropropanoate?
methyl 2-methyl-2-nitropropanoate has a molecular weight of 147.13 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-nitropropanoate is sourced from PubChem (CID 13004290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).