4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol

C8H9NO5 — CID 121371654

IUPAC4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
SMILESCC(O)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO5/c1-4(10)5-2-7(11)8(12)3-6(5)9(13)14/h2-4,10-12H,1H3
InChIKeyZHQOJGCUZZKJPZ-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.06
Rot. Bonds2

About 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol

4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol (PubChem CID 121371654) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
PubChem CID121371654
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
SMILESCC(O)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO5/c1-4(10)5-2-7(11)8(12)3-6(5)9(13)14/h2-4,10-12H,1H3
InChIKeyZHQOJGCUZZKJPZ-UHFFFAOYSA-N
XLogP1.06
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
1-(3-nitro-9H-carbazol-2-yl)ethanol
CID 121268637
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
1-[5-(4-methylphenyl)-2-nitrophenyl]ethanol
CID 177352423
CID 89194362
CID 89194362
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol (CID 121371654) is 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol is CC(O)c1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol?
The InChIKey is ZHQOJGCUZZKJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-4(10)5-2-7(11)8(12)3-6(5)9(13)14/h2-4,10-12H,1H3.
What are the key properties of 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol?
4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol has a molecular weight of 199.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 121371654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).