(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol

C10H12FNO4 — CID 59667873

IUPAC(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol
SMILESC[C@H](c1ccc([N+](=O)[O-])c(F)c1)[C@H](O)CO
InChIInChI=1S/C10H12FNO4/c1-6(10(14)5-13)7-2-3-9(12(15)16)8(11)4-7/h2-4,6,10,13-14H,5H2,1H3/t6-,10-/m1/s1
InChIKeyMGJLSYQTWPZVAQ-LHLIQPBNSA-N
MW229.21 g/mol
LogP1.19
Rot. Bonds4

About (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol

(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol (PubChem CID 59667873) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol
PubChem CID59667873
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol
SMILESC[C@H](c1ccc([N+](=O)[O-])c(F)c1)[C@H](O)CO
InChIInChI=1S/C10H12FNO4/c1-6(10(14)5-13)7-2-3-9(12(15)16)8(11)4-7/h2-4,6,10,13-14H,5H2,1H3/t6-,10-/m1/s1
InChIKeyMGJLSYQTWPZVAQ-LHLIQPBNSA-N
XLogP1.19
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol?
The IUPAC name of (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol (CID 59667873) is (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol?
The canonical SMILES for (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol is C[C@H](c1ccc([N+](=O)[O-])c(F)c1)[C@H](O)CO.
What is the InChIKey of (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol?
The InChIKey is MGJLSYQTWPZVAQ-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H12FNO4/c1-6(10(14)5-13)7-2-3-9(12(15)16)8(11)4-7/h2-4,6,10,13-14H,5H2,1H3/t6-,10-/m1/s1.
What are the key properties of (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol?
(2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol has a molecular weight of 229.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-fluoro-4-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 59667873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).