ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate

C11H13NO5 — CID 10060147

IUPACethyl 3-hydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,2,7H2,1H3
InChIKeyYOBKMVIDKOVCBB-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.58
Rot. Bonds5

About ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate

ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate (PubChem CID 10060147) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(4-nitrophenyl)propanoate
PubChem CID10060147
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Nameethyl 3-hydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,2,7H2,1H3
InChIKeyYOBKMVIDKOVCBB-UHFFFAOYSA-N
XLogP1.58
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-hydroxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate (CID 10060147) is ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate is CCOC(=O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate?
The InChIKey is YOBKMVIDKOVCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,2,7H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate?
ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate has a molecular weight of 239.23 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 10060147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).