5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol

C12H16N2O5 — CID 171246405

IUPAC5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
SMILESN[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)C1CCOCC1
InChIInChI=1S/C12H16N2O5/c13-11(7-1-3-19-4-2-7)8-5-9(14(17)18)12(16)10(15)6-8/h5-7,11,15-16H,1-4,13H2/t11-/m1/s1
InChIKeyOJVGCGIJAWZHTM-LLVKDONJSA-N
MW268.27 g/mol
LogP1.43
Rot. Bonds3

About 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol

5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol (PubChem CID 171246405) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
PubChem CID171246405
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
SMILESN[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)C1CCOCC1
InChIInChI=1S/C12H16N2O5/c13-11(7-1-3-19-4-2-7)8-5-9(14(17)18)12(16)10(15)6-8/h5-7,11,15-16H,1-4,13H2/t11-/m1/s1
InChIKeyOJVGCGIJAWZHTM-LLVKDONJSA-N
XLogP1.43
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
CID 171249099
4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
CID 171219479
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208100
5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride
CID 171246230
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
CID 171266904
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol (CID 171246405) is 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol is N[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)C1CCOCC1.
What is the InChIKey of 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol?
The InChIKey is OJVGCGIJAWZHTM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O5/c13-11(7-1-3-19-4-2-7)8-5-9(14(17)18)12(16)10(15)6-8/h5-7,11,15-16H,1-4,13H2/t11-/m1/s1.
What are the key properties of 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol?
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol has a molecular weight of 268.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 171246405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).