2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol

C10H14N2O4 — CID 66514974

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
SMILESCCc1cc([C@H](N)CO)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-2-6-3-7(8(11)5-13)10(14)9(4-6)12(15)16/h3-4,8,13-14H,2,5,11H2,1H3/t8-/m1/s1
InChIKeyPZYRFRRQQLYJSR-MRVPVSSYSA-N
MW226.23 g/mol
LogP0.85
Rot. Bonds4

About 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol

2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol (PubChem CID 66514974) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
PubChem CID66514974
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
SMILESCCc1cc([C@H](N)CO)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-2-6-3-7(8(11)5-13)10(14)9(4-6)12(15)16/h3-4,8,13-14H,2,5,11H2,1H3/t8-/m1/s1
InChIKeyPZYRFRRQQLYJSR-MRVPVSSYSA-N
XLogP0.85
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
CID 11107312
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-ethylphenol
CID 66515348
2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
CID 165351606
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol (CID 66514974) is 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol is CCc1cc([C@H](N)CO)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol?
The InChIKey is PZYRFRRQQLYJSR-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-6-3-7(8(11)5-13)10(14)9(4-6)12(15)16/h3-4,8,13-14H,2,5,11H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol?
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol has a molecular weight of 226.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol is sourced from PubChem (CID 66514974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).