propyl 2-methyl-2-nitropropanoate

C7H13NO4 — CID 134985631

IUPACpropyl 2-methyl-2-nitropropanoate
SMILESCCCOC(=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-4-5-12-6(9)7(2,3)8(10)11/h4-5H2,1-3H3
InChIKeyKJBKJPXFDMPLIQ-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.99
Rot. Bonds4

About propyl 2-methyl-2-nitropropanoate

propyl 2-methyl-2-nitropropanoate (PubChem CID 134985631) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is propyl 2-methyl-2-nitropropanoate.

Molecular Properties

Compound Namepropyl 2-methyl-2-nitropropanoate
PubChem CID134985631
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namepropyl 2-methyl-2-nitropropanoate
SMILESCCCOC(=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-4-5-12-6(9)7(2,3)8(10)11/h4-5H2,1-3H3
InChIKeyKJBKJPXFDMPLIQ-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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 propyl 2-methyl-2-nitropropanoate?
The IUPAC name of propyl 2-methyl-2-nitropropanoate (CID 134985631) is propyl 2-methyl-2-nitropropanoate.
What is the SMILES notation for propyl 2-methyl-2-nitropropanoate?
The canonical SMILES for propyl 2-methyl-2-nitropropanoate is CCCOC(=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of propyl 2-methyl-2-nitropropanoate?
The InChIKey is KJBKJPXFDMPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4-5-12-6(9)7(2,3)8(10)11/h4-5H2,1-3H3.
What are the key properties of propyl 2-methyl-2-nitropropanoate?
propyl 2-methyl-2-nitropropanoate has a molecular weight of 175.18 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-2-nitropropanoate is sourced from PubChem (CID 134985631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).