5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol

C11H14N2O4 — CID 71352313

IUPAC5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2CO)cc1O
InChIInChI=1S/C11H14N2O4/c14-7-9-2-1-5-12(9)8-3-4-10(13(16)17)11(15)6-8/h3-4,6,9,14-15H,1-2,5,7H2/t9-/m0/s1
InChIKeyNQTPKJLVKHNLOJ-VIFPVBQESA-N
MW238.24 g/mol
LogP1.26
Rot. Bonds3

About 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol (PubChem CID 71352313) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol.

Molecular Properties

Compound Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol
PubChem CID71352313
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2CO)cc1O
InChIInChI=1S/C11H14N2O4/c14-7-9-2-1-5-12(9)8-3-4-10(13(16)17)11(15)6-8/h3-4,6,9,14-15H,1-2,5,7H2/t9-/m0/s1
InChIKeyNQTPKJLVKHNLOJ-VIFPVBQESA-N
XLogP1.26
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol?
The IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol (CID 71352313) is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol.
What is the SMILES notation for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol?
The canonical SMILES for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol is O=[N+]([O-])c1ccc(N2CCC[C@H]2CO)cc1O.
What is the InChIKey of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol?
The InChIKey is NQTPKJLVKHNLOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c14-7-9-2-1-5-12(9)8-3-4-10(13(16)17)11(15)6-8/h3-4,6,9,14-15H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol?
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol has a molecular weight of 238.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenol is sourced from PubChem (CID 71352313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).