ethyl 3-(5-acetyl-2-nitrophenyl)propanoate

C13H15NO5 — CID 158294898

IUPACethyl 3-(5-acetyl-2-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1cc(C(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-3-19-13(16)7-5-11-8-10(9(2)15)4-6-12(11)14(17)18/h4,6,8H,3,5,7H2,1-2H3
InChIKeyVLTVRUOOPMCYPY-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.29
Rot. Bonds6

About ethyl 3-(5-acetyl-2-nitrophenyl)propanoate

ethyl 3-(5-acetyl-2-nitrophenyl)propanoate (PubChem CID 158294898) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 3-(5-acetyl-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-acetyl-2-nitrophenyl)propanoate
PubChem CID158294898
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl 3-(5-acetyl-2-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1cc(C(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-3-19-13(16)7-5-11-8-10(9(2)15)4-6-12(11)14(17)18/h4,6,8H,3,5,7H2,1-2H3
InChIKeyVLTVRUOOPMCYPY-UHFFFAOYSA-N
XLogP2.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
3-ethyl-4-nitrobenzamide
CID 67525718
ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
CID 2749821
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-acetyl-2-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(5-acetyl-2-nitrophenyl)propanoate (CID 158294898) is ethyl 3-(5-acetyl-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(5-acetyl-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(5-acetyl-2-nitrophenyl)propanoate is CCOC(=O)CCc1cc(C(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(5-acetyl-2-nitrophenyl)propanoate?
The InChIKey is VLTVRUOOPMCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-19-13(16)7-5-11-8-10(9(2)15)4-6-12(11)14(17)18/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-(5-acetyl-2-nitrophenyl)propanoate?
ethyl 3-(5-acetyl-2-nitrophenyl)propanoate has a molecular weight of 265.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-acetyl-2-nitrophenyl)propanoate is sourced from PubChem (CID 158294898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).