1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone

C10H12N2O4 — CID 171026431

IUPAC1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
SMILESCCOc1c([N+](=O)[O-])ccc(C(C)=O)c1N
InChIInChI=1S/C10H12N2O4/c1-3-16-10-8(12(14)15)5-4-7(6(2)13)9(10)11/h4-5H,3,11H2,1-2H3
InChIKeyIFXOXUKCPVLISF-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.78
Rot. Bonds4

About 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone

1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone (PubChem CID 171026431) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
PubChem CID171026431
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
SMILESCCOc1c([N+](=O)[O-])ccc(C(C)=O)c1N
InChIInChI=1S/C10H12N2O4/c1-3-16-10-8(12(14)15)5-4-7(6(2)13)9(10)11/h4-5H,3,11H2,1-2H3
InChIKeyIFXOXUKCPVLISF-UHFFFAOYSA-N
XLogP1.78
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
1-(3-amino-2-iodo-4-nitrophenyl)ethanone
CID 171027277
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
1-ethoxy-2-nitronaphthalene
CID 15811705
1-[3-amino-2-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996813
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium
CID 172785171
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone?
The IUPAC name of 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone (CID 171026431) is 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone is CCOc1c([N+](=O)[O-])ccc(C(C)=O)c1N.
What is the InChIKey of 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone?
The InChIKey is IFXOXUKCPVLISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-16-10-8(12(14)15)5-4-7(6(2)13)9(10)11/h4-5H,3,11H2,1-2H3.
What are the key properties of 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone?
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone has a molecular weight of 224.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 171026431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).