(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol

C9H11NO5 — CID 688160

IUPAC(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2/t8-,9-/m0/s1
InChIKeyIUZVZBIQZKBWCC-IUCAKERBSA-N
MW213.19 g/mol
LogP-0.02
Rot. Bonds4

About (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol

(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol (PubChem CID 688160) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol
PubChem CID688160
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2/t8-,9-/m0/s1
InChIKeyIUZVZBIQZKBWCC-IUCAKERBSA-N
XLogP-0.02
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-Nitrobenzyl alcohol
CID 69275
4-Nitrophenethyl alcohol
CID 7494
Hydroxylamine, O-((4-nitrophenyl)methyl)-, hydrochloride (1:1)
CID 74967
3-Nitrobenzyl alcohol
CID 69267
Chloramphenicol base
CID 69745
2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 92743
(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 224171
2-Nitrobenzyl alcohol
CID 11923
2-(4-Nitrophenyl)oxirane
CID 92228
1-(4-Nitrophenyl)glycerol
CID 102764
2,4-Dinitrobenzenemethanol
CID 20974
(2-Nitrophenyl)(phenyl)methanol
CID 555674

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol?
The IUPAC name of (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol (CID 688160) is (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol.
What is the SMILES notation for (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol?
The canonical SMILES for (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol is O=[N+]([O-])c1ccc([C@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol?
The InChIKey is IUZVZBIQZKBWCC-IUCAKERBSA-N. The full InChI is InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2/t8-,9-/m0/s1.
What are the key properties of (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol?
(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol has a molecular weight of 213.19 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol is sourced from PubChem (CID 688160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).