2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol

C11H14N2O4 — CID 171196587

IUPAC2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol
SMILESCOc1cc([N+](=O)[O-])cc([C@@H]2CCCN2)c1O
InChIInChI=1S/C11H14N2O4/c1-17-10-6-7(13(15)16)5-8(11(10)14)9-3-2-4-12-9/h5-6,9,12,14H,2-4H2,1H3/t9-/m0/s1
InChIKeyWNQFWWOCXUPNMD-VIFPVBQESA-N
MW238.24 g/mol
LogP1.73
Rot. Bonds3

About 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol

2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol (PubChem CID 171196587) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol
PubChem CID171196587
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol
SMILESCOc1cc([N+](=O)[O-])cc([C@@H]2CCCN2)c1O
InChIInChI=1S/C11H14N2O4/c1-17-10-6-7(13(15)16)5-8(11(10)14)9-3-2-4-12-9/h5-6,9,12,14H,2-4H2,1H3/t9-/m0/s1
InChIKeyWNQFWWOCXUPNMD-VIFPVBQESA-N
XLogP1.73
TPSA84.63 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 ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
4-tert-butyl-2-methoxy-6-pyrrolidin-2-ylphenol
CID 117377260
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486235
2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117354943
2-chloro-6-methoxy-4-[(2S)-pyrrolidin-2-yl]phenol
CID 66519193
2-fluoro-6-methoxy-4-pyrrolidin-2-ylphenol
CID 77131485
2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270593
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
2-chloro-6-methoxy-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196156
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188876

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol?
The IUPAC name of 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol (CID 171196587) is 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol is COc1cc([N+](=O)[O-])cc([C@@H]2CCCN2)c1O.
What is the InChIKey of 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol?
The InChIKey is WNQFWWOCXUPNMD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c1-17-10-6-7(13(15)16)5-8(11(10)14)9-3-2-4-12-9/h5-6,9,12,14H,2-4H2,1H3/t9-/m0/s1.
What are the key properties of 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol?
2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol has a molecular weight of 238.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol is sourced from PubChem (CID 171196587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).