4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol

C9H11NO5 — CID 125478483

IUPAC4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
SMILESCOc1cc([C@H](O)C[N+](=O)[O-])ccc1O
InChIInChI=1S/C9H11NO5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3/t8-/m1/s1
InChIKeyLTYVFGKIHZANMB-MRVPVSSYSA-N
MW213.19 g/mol
LogP0.71
Rot. Bonds4

About 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol

4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol (PubChem CID 125478483) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
PubChem CID125478483
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
SMILESCOc1cc([C@H](O)C[N+](=O)[O-])ccc1O
InChIInChI=1S/C9H11NO5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3/t8-/m1/s1
InChIKeyLTYVFGKIHZANMB-MRVPVSSYSA-N
XLogP0.71
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.71
H-Bond Donors ≤ 52
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-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
CID 69454199
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
ethane;2-methoxy-4-nitrophenol
CID 91188946

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol?
The IUPAC name of 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol (CID 125478483) is 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol is COc1cc([C@H](O)C[N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol?
The InChIKey is LTYVFGKIHZANMB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3/t8-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol?
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol has a molecular weight of 213.19 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol is sourced from PubChem (CID 125478483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).