ethyl 3-(4-nitrophenyl)propanoate

C11H13NO4 — CID 11550335

IUPACethyl 3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyQGKUTNMKCRVGRE-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.09
Rot. Bonds5

About ethyl 3-(4-nitrophenyl)propanoate

ethyl 3-(4-nitrophenyl)propanoate (PubChem CID 11550335) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)propanoate
PubChem CID11550335
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyQGKUTNMKCRVGRE-UHFFFAOYSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.09
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 3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(4-nitrophenyl)propanoate (CID 11550335) is ethyl 3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)propanoate is CCOC(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)propanoate?
The InChIKey is QGKUTNMKCRVGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)propanoate?
ethyl 3-(4-nitrophenyl)propanoate has a molecular weight of 223.23 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 11550335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).