1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone

C11H13NO4 — CID 96828054

IUPAC1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
SMILESCCOc1c(C(C)=O)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-4-16-11-9(8(3)13)5-7(2)6-10(11)12(14)15/h5-6H,4H2,1-3H3
InChIKeyJEFHWFZNWBDOPB-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.50
Rot. Bonds4

About 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone

1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone (PubChem CID 96828054) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
PubChem CID96828054
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
SMILESCCOc1c(C(C)=O)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-4-16-11-9(8(3)13)5-7(2)6-10(11)12(14)15/h5-6H,4H2,1-3H3
InChIKeyJEFHWFZNWBDOPB-UHFFFAOYSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.50
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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Related Compounds

1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
CID 171032489
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
2-(2-acetyl-4-methyl-6-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264457
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone (CID 96828054) is 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone is CCOc1c(C(C)=O)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone?
The InChIKey is JEFHWFZNWBDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-16-11-9(8(3)13)5-7(2)6-10(11)12(14)15/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone?
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone has a molecular weight of 223.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 96828054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).