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

C11H13NO5 — CID 2774199

IUPACethyl 3-(4-hydroxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5/c1-2-17-11(14)6-4-8-3-5-10(13)9(7-8)12(15)16/h3,5,7,13H,2,4,6H2,1H3
InChIKeyMBGHJGVNPBUZSI-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.80
Rot. Bonds5

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

ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate (PubChem CID 2774199) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-3-nitrophenyl)propanoate
PubChem CID2774199
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Nameethyl 3-(4-hydroxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5/c1-2-17-11(14)6-4-8-3-5-10(13)9(7-8)12(15)16/h3,5,7,13H,2,4,6H2,1H3
InChIKeyMBGHJGVNPBUZSI-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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-(4-hydroxy-3-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate (CID 2774199) is ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate is CCOC(=O)CCc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate?
The InChIKey is MBGHJGVNPBUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-17-11(14)6-4-8-3-5-10(13)9(7-8)12(15)16/h3,5,7,13H,2,4,6H2,1H3.
What are the key properties of ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate?
ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 239.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 2774199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).