[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol

C13H18N2O4 — CID 28963407

IUPAC[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
SMILESC[C@@H]1CN(c2ccc(CO)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C13H18N2O4/c1-9-6-14(7-10(2)19-9)12-4-3-11(8-16)5-13(12)15(17)18/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+
InChIKeyBEZXRXULYOVGQA-AOOOYVTPSA-N
MW266.30 g/mol
LogP1.70
Rot. Bonds3

About [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol

[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol (PubChem CID 28963407) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
PubChem CID28963407
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
SMILESC[C@@H]1CN(c2ccc(CO)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C13H18N2O4/c1-9-6-14(7-10(2)19-9)12-4-3-11(8-16)5-13(12)15(17)18/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+
InChIKeyBEZXRXULYOVGQA-AOOOYVTPSA-N
XLogP1.70
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116895
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116893
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol?
The IUPAC name of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol (CID 28963407) is [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol is C[C@@H]1CN(c2ccc(CO)cc2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol?
The InChIKey is BEZXRXULYOVGQA-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-6-14(7-10(2)19-9)12-4-3-11(8-16)5-13(12)15(17)18/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+.
What are the key properties of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol?
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol has a molecular weight of 266.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol is sourced from PubChem (CID 28963407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).