1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone

C10H12N2O4 — CID 35749187

IUPAC1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-7(14)8-2-3-9(11-4-5-13)10(6-8)12(15)16/h2-3,6,11,13H,4-5H2,1H3
InChIKeyAQSKTFHWBMRVNV-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.20
Rot. Bonds5

About 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone

1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone (PubChem CID 35749187) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
PubChem CID35749187
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-7(14)8-2-3-9(11-4-5-13)10(6-8)12(15)16/h2-3,6,11,13H,4-5H2,1H3
InChIKeyAQSKTFHWBMRVNV-UHFFFAOYSA-N
XLogP1.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
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

bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
CID 136574441
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone (CID 35749187) is 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone?
The InChIKey is AQSKTFHWBMRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(14)8-2-3-9(11-4-5-13)10(6-8)12(15)16/h2-3,6,11,13H,4-5H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone?
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone has a molecular weight of 224.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone is sourced from PubChem (CID 35749187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).