[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol

C15H22N2O4 — CID 102744682

IUPAC[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
SMILESCC1(C)CN(c2ccc([N+](=O)[O-])cc2CO)CC(C)(C)O1
InChIInChI=1S/C15H22N2O4/c1-14(2)9-16(10-15(3,4)21-14)13-6-5-12(17(19)20)7-11(13)8-18/h5-7,18H,8-10H2,1-4H3
InChIKeySHJQAQZYSGCWFO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.48
Rot. Bonds3

About [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol

[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol (PubChem CID 102744682) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol.

Molecular Properties

Compound Name[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
PubChem CID102744682
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
SMILESCC1(C)CN(c2ccc([N+](=O)[O-])cc2CO)CC(C)(C)O1
InChIInChI=1S/C15H22N2O4/c1-14(2)9-16(10-15(3,4)21-14)13-6-5-12(17(19)20)7-11(13)8-18/h5-7,18H,8-10H2,1-4H3
InChIKeySHJQAQZYSGCWFO-UHFFFAOYSA-N
XLogP2.48
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
CID 107085435
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol?
The IUPAC name of [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol (CID 102744682) is [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol.
What is the SMILES notation for [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol?
The canonical SMILES for [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol is CC1(C)CN(c2ccc([N+](=O)[O-])cc2CO)CC(C)(C)O1.
What is the InChIKey of [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol?
The InChIKey is SHJQAQZYSGCWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(2)9-16(10-15(3,4)21-14)13-6-5-12(17(19)20)7-11(13)8-18/h5-7,18H,8-10H2,1-4H3.
What are the key properties of [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol?
[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol has a molecular weight of 294.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol is sourced from PubChem (CID 102744682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).