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

C12H15IN2O4 — CID 102935104

IUPAC[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2I)CC(CO)O1
InChIInChI=1S/C12H15IN2O4/c1-8-5-14(6-10(7-16)19-8)12-3-2-9(15(17)18)4-11(12)13/h2-4,8,10,16H,5-7H2,1H3
InChIKeyWHTNVZLQJBPRHA-UHFFFAOYSA-N
MW378.17 g/mol
LogP1.79
Rot. Bonds3

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

[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol (PubChem CID 102935104) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
PubChem CID102935104
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Name[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2I)CC(CO)O1
InChIInChI=1S/C12H15IN2O4/c1-8-5-14(6-10(7-16)19-8)12-3-2-9(15(17)18)4-11(12)13/h2-4,8,10,16H,5-7H2,1H3
InChIKeyWHTNVZLQJBPRHA-UHFFFAOYSA-N
XLogP1.79
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 51.79
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': 'iodine', '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

2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
[6-methyl-4-(4-nitrophenyl)morpholin-2-yl]methanol
CID 102935166
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
[6-methyl-4-(5-methyl-2-nitrophenyl)morpholin-2-yl]methanol
CID 102935110
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192
[6-methyl-4-(4-methyl-3-nitrophenyl)morpholin-2-yl]methanol
CID 102935281
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-methylbenzoic acid
CID 102933176
[4-(2-amino-4-methylsulfonylphenyl)-6-methylmorpholin-2-yl]methanol
CID 102931892

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol?
The IUPAC name of [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol (CID 102935104) is [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol.
What is the SMILES notation for [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol?
The canonical SMILES for [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol is CC1CN(c2ccc([N+](=O)[O-])cc2I)CC(CO)O1.
What is the InChIKey of [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol?
The InChIKey is WHTNVZLQJBPRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c1-8-5-14(6-10(7-16)19-8)12-3-2-9(15(17)18)4-11(12)13/h2-4,8,10,16H,5-7H2,1H3.
What are the key properties of [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol?
[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol has a molecular weight of 378.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 102935104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).