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

C9H12N2O5 — CID 66514961

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
SMILESN[C@H](CO)c1cc(CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H12N2O5/c10-7(4-13)6-1-5(3-12)2-8(9(6)14)11(15)16/h1-2,7,12-14H,3-4,10H2/t7-/m1/s1
InChIKeyXMCBWFDPVVEYRW-SSDOTTSWSA-N
MW228.20 g/mol
LogP-0.22
Rot. Bonds4

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

2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol (PubChem CID 66514961) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
PubChem CID66514961
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
SMILESN[C@H](CO)c1cc(CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H12N2O5/c10-7(4-13)6-1-5(3-12)2-8(9(6)14)11(15)16/h1-2,7,12-14H,3-4,10H2/t7-/m1/s1
InChIKeyXMCBWFDPVVEYRW-SSDOTTSWSA-N
XLogP-0.22
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-ethyl-6-nitrophenol
CID 66514974
2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
CID 165351606
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
6-[(1R)-1-amino-2-hydroxyethyl]-3,4-dichloro-2-nitrophenol
CID 66515856
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol (CID 66514961) is 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol is N[C@H](CO)c1cc(CO)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol?
The InChIKey is XMCBWFDPVVEYRW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N2O5/c10-7(4-13)6-1-5(3-12)2-8(9(6)14)11(15)16/h1-2,7,12-14H,3-4,10H2/t7-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol?
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol has a molecular weight of 228.20 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol is sourced from PubChem (CID 66514961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).