1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol

C10H13NO6 — CID 171872801

IUPAC1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CCO)ccc1O
InChIInChI=1S/C10H13NO6/c12-4-3-9(14)10(15)6-1-2-8(13)7(5-6)11(16)17/h1-2,5,9-10,12-15H,3-4H2
InChIKeyGQOMTKYLBGKHSJ-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.08
Rot. Bonds5

About 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol

1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol (PubChem CID 171872801) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
PubChem CID171872801
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CCO)ccc1O
InChIInChI=1S/C10H13NO6/c12-4-3-9(14)10(15)6-1-2-8(13)7(5-6)11(16)17/h1-2,5,9-10,12-15H,3-4H2
InChIKeyGQOMTKYLBGKHSJ-UHFFFAOYSA-N
XLogP0.08
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
1-[3-nitro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818801
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol (CID 171872801) is 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol is O=[N+]([O-])c1cc(C(O)C(O)CCO)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol?
The InChIKey is GQOMTKYLBGKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c12-4-3-9(14)10(15)6-1-2-8(13)7(5-6)11(16)17/h1-2,5,9-10,12-15H,3-4H2.
What are the key properties of 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol?
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol has a molecular weight of 243.21 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).