4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol

C10H14N2O5 — CID 171881755

IUPAC4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O5/c11-4-3-9(14)10(15)7-5-6(12(16)17)1-2-8(7)13/h1-2,5,9-10,13-15H,3-4,11H2
InChIKeyYYFMTRMHKGNCES-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.04
Rot. Bonds5

About 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol

4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol (PubChem CID 171881755) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
PubChem CID171881755
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O5/c11-4-3-9(14)10(15)7-5-6(12(16)17)1-2-8(7)13/h1-2,5,9-10,13-15H,3-4,11H2
InChIKeyYYFMTRMHKGNCES-UHFFFAOYSA-N
XLogP0.04
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.04
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

4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
3-amino-2-(2-hydroxy-5-nitrophenyl)propanoic acid
CID 117324797
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol (CID 171881755) is 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol is NCCC(O)C(O)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol?
The InChIKey is YYFMTRMHKGNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c11-4-3-9(14)10(15)7-5-6(12(16)17)1-2-8(7)13/h1-2,5,9-10,13-15H,3-4,11H2.
What are the key properties of 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol?
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol has a molecular weight of 242.23 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171881755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).