4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol

C13H18N2O5 — CID 171249099

IUPAC4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)C2CCOCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H18N2O5/c1-19-11-7-9(6-10(13(11)16)15(17)18)12(14)8-2-4-20-5-3-8/h6-8,12,16H,2-5,14H2,1H3/t12-/m1/s1
InChIKeyJJNNKZWPKMYSRV-GFCCVEGCSA-N
MW282.30 g/mol
LogP1.74
Rot. Bonds4

About 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol

4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol (PubChem CID 171249099) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
PubChem CID171249099
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)C2CCOCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H18N2O5/c1-19-11-7-9(6-10(13(11)16)15(17)18)12(14)8-2-4-20-5-3-8/h6-8,12,16H,2-5,14H2,1H3/t12-/m1/s1
InChIKeyJJNNKZWPKMYSRV-GFCCVEGCSA-N
XLogP1.74
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208100
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
4-[(R)-amino(oxan-4-yl)methyl]-2-chloro-6-methoxyphenol
CID 171251488
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol (CID 171249099) is 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol is COc1cc([C@H](N)C2CCOCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol?
The InChIKey is JJNNKZWPKMYSRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-11-7-9(6-10(13(11)16)15(17)18)12(14)8-2-4-20-5-3-8/h6-8,12,16H,2-5,14H2,1H3/t12-/m1/s1.
What are the key properties of 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol?
4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol has a molecular weight of 282.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171249099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).