ethyl 2-methyl-2-(2-nitrophenyl)propanoate

C12H15NO4 — CID 15208921

IUPACethyl 2-methyl-2-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-17-11(14)12(2,3)9-7-5-6-8-10(9)13(15)16/h5-8H,4H2,1-3H3
InChIKeyDOPXTTBUVJTHCI-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-methyl-2-(2-nitrophenyl)propanoate

ethyl 2-methyl-2-(2-nitrophenyl)propanoate (PubChem CID 15208921) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 2-methyl-2-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(2-nitrophenyl)propanoate
PubChem CID15208921
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 2-methyl-2-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-17-11(14)12(2,3)9-7-5-6-8-10(9)13(15)16/h5-8H,4H2,1-3H3
InChIKeyDOPXTTBUVJTHCI-UHFFFAOYSA-N
XLogP2.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.44
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 ethyl 2-methyl-2-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(2-nitrophenyl)propanoate (CID 15208921) is ethyl 2-methyl-2-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(2-nitrophenyl)propanoate is CCOC(=O)C(C)(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-2-(2-nitrophenyl)propanoate?
The InChIKey is DOPXTTBUVJTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-17-11(14)12(2,3)9-7-5-6-8-10(9)13(15)16/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(2-nitrophenyl)propanoate?
ethyl 2-methyl-2-(2-nitrophenyl)propanoate has a molecular weight of 237.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(2-nitrophenyl)propanoate is sourced from PubChem (CID 15208921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).