[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol

C13H18N2O5 — CID 102933448

IUPAC[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
SMILESCC1CN(c2ccc(CO)cc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H18N2O5/c1-9-5-14(6-11(8-17)20-9)12-3-2-10(7-16)4-13(12)15(18)19/h2-4,9,11,16-17H,5-8H2,1H3
InChIKeyPPBZVBGVMIQXER-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.67
Rot. Bonds4

About [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol

[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol (PubChem CID 102933448) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
PubChem CID102933448
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
SMILESCC1CN(c2ccc(CO)cc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H18N2O5/c1-9-5-14(6-11(8-17)20-9)12-3-2-10(7-16)4-13(12)15(18)19/h2-4,9,11,16-17H,5-8H2,1H3
InChIKeyPPBZVBGVMIQXER-UHFFFAOYSA-N
XLogP0.67
TPSA96.07 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 ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
[6-methyl-4-(5-methyl-2-nitrophenyl)morpholin-2-yl]methanol
CID 102935110
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192
[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935104
[6-methyl-4-(4-methyl-3-nitrophenyl)morpholin-2-yl]methanol
CID 102935281
[6-methyl-4-(4-nitrophenyl)morpholin-2-yl]methanol
CID 102935166
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol?
The IUPAC name of [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol (CID 102933448) is [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol?
The canonical SMILES for [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol is CC1CN(c2ccc(CO)cc2[N+](=O)[O-])CC(CO)O1.
What is the InChIKey of [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol?
The InChIKey is PPBZVBGVMIQXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9-5-14(6-11(8-17)20-9)12-3-2-10(7-16)4-13(12)15(18)19/h2-4,9,11,16-17H,5-8H2,1H3.
What are the key properties of [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol?
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol has a molecular weight of 282.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 102933448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).