1-(2-ethoxy-3-nitrophenyl)propan-2-one

C11H13NO4 — CID 118824526

IUPAC1-(2-ethoxy-3-nitrophenyl)propan-2-one
SMILESCCOc1c(CC(C)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-16-11-9(7-8(2)13)5-4-6-10(11)12(14)15/h4-6H,3,7H2,1-2H3
InChIKeyLPGSMMFRCRPIAF-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.12
Rot. Bonds5

About 1-(2-ethoxy-3-nitrophenyl)propan-2-one

1-(2-ethoxy-3-nitrophenyl)propan-2-one (PubChem CID 118824526) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(2-ethoxy-3-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-ethoxy-3-nitrophenyl)propan-2-one
PubChem CID118824526
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-(2-ethoxy-3-nitrophenyl)propan-2-one
SMILESCCOc1c(CC(C)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-16-11-9(7-8(2)13)5-4-6-10(11)12(14)15/h4-6H,3,7H2,1-2H3
InChIKeyLPGSMMFRCRPIAF-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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

carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
CID 18331393
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
1-ethoxy-2-nitronaphthalene
CID 15811705
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640944
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide
CID 113386676

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-3-nitrophenyl)propan-2-one?
The IUPAC name of 1-(2-ethoxy-3-nitrophenyl)propan-2-one (CID 118824526) is 1-(2-ethoxy-3-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(2-ethoxy-3-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(2-ethoxy-3-nitrophenyl)propan-2-one is CCOc1c(CC(C)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethoxy-3-nitrophenyl)propan-2-one?
The InChIKey is LPGSMMFRCRPIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-16-11-9(7-8(2)13)5-4-6-10(11)12(14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(2-ethoxy-3-nitrophenyl)propan-2-one?
1-(2-ethoxy-3-nitrophenyl)propan-2-one has a molecular weight of 223.23 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-3-nitrophenyl)propan-2-one is sourced from PubChem (CID 118824526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).