(1S,2S)-1-nitro-2-phenylethane-1,2-diol

C8H9NO4 — CID 101193142

IUPAC(1S,2S)-1-nitro-2-phenylethane-1,2-diol
SMILESO=[N+]([O-])[C@@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C8H9NO4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H/t7-,8-/m0/s1
InChIKeyYUPBNNYRBNOGMO-YUMQZZPRSA-N
MW183.16 g/mol
LogP0.32
Rot. Bonds3

About (1S,2S)-1-nitro-2-phenylethane-1,2-diol

(1S,2S)-1-nitro-2-phenylethane-1,2-diol (PubChem CID 101193142) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (1S,2S)-1-nitro-2-phenylethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-nitro-2-phenylethane-1,2-diol
PubChem CID101193142
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(1S,2S)-1-nitro-2-phenylethane-1,2-diol
SMILESO=[N+]([O-])[C@@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C8H9NO4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H/t7-,8-/m0/s1
InChIKeyYUPBNNYRBNOGMO-YUMQZZPRSA-N
XLogP0.32
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

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1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
nitro(phenyl)methanamine
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(2-nitro-1-phenylethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-nitro-2-phenylethane-1,2-diol?
The IUPAC name of (1S,2S)-1-nitro-2-phenylethane-1,2-diol (CID 101193142) is (1S,2S)-1-nitro-2-phenylethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-nitro-2-phenylethane-1,2-diol?
The canonical SMILES for (1S,2S)-1-nitro-2-phenylethane-1,2-diol is O=[N+]([O-])[C@@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-1-nitro-2-phenylethane-1,2-diol?
The InChIKey is YUPBNNYRBNOGMO-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H/t7-,8-/m0/s1.
What are the key properties of (1S,2S)-1-nitro-2-phenylethane-1,2-diol?
(1S,2S)-1-nitro-2-phenylethane-1,2-diol has a molecular weight of 183.16 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-nitro-2-phenylethane-1,2-diol is sourced from PubChem (CID 101193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).