[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol

C12H15BrN2O4 — CID 81218880

IUPAC[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
SMILESCC1COC(CO)CN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-8-7-19-10(6-16)5-14(8)11-3-2-9(13)4-12(11)15(17)18/h2-4,8,10,16H,5-7H2,1H3
InChIKeyMOZZJSCXCYPXPX-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.94
Rot. Bonds3

About [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol

[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol (PubChem CID 81218880) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
PubChem CID81218880
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
SMILESCC1COC(CO)CN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-8-7-19-10(6-16)5-14(8)11-3-2-9(13)4-12(11)15(17)18/h2-4,8,10,16H,5-7H2,1H3
InChIKeyMOZZJSCXCYPXPX-UHFFFAOYSA-N
XLogP1.94
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97322036
5-bromo-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 114891967
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81219444
[4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-methylmorpholin-2-yl]methanol
CID 82967971
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
[5-methyl-4-(4-nitro-2-pyridinyl)morpholin-2-yl]methanol
CID 81219361
1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
CID 81204142
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
[5-methyl-4-(5-nitropyrimidin-2-yl)morpholin-2-yl]methanol
CID 81218886
3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 82804864
[4-(4-amino-2-methylphenyl)-5-methylmorpholin-2-yl]methanol
CID 81206220

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
The IUPAC name of [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol (CID 81218880) is [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
The canonical SMILES for [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol is CC1COC(CO)CN1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
The InChIKey is MOZZJSCXCYPXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-8-7-19-10(6-16)5-14(8)11-3-2-9(13)4-12(11)15(17)18/h2-4,8,10,16H,5-7H2,1H3.
What are the key properties of [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol?
[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol has a molecular weight of 331.17 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 81218880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).