1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol

C12H18N2O4S — CID 112623319

IUPAC1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCOC(C)(C)C2)s1
InChIInChI=1S/C12H18N2O4S/c1-8(15)10-6-9(14(16)17)11(19-10)13-4-5-18-12(2,3)7-13/h6,8,15H,4-5,7H2,1-3H3
InChIKeySJFQWYGYXBWNGM-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.32
Rot. Bonds3

About 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol

1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623319) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID112623319
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCOC(C)(C)C2)s1
InChIInChI=1S/C12H18N2O4S/c1-8(15)10-6-9(14(16)17)11(19-10)13-4-5-18-12(2,3)7-13/h6,8,15H,4-5,7H2,1-3H3
InChIKeySJFQWYGYXBWNGM-UHFFFAOYSA-N
XLogP2.32
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319048
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620
(1R)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964528

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol (CID 112623319) is 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N2CCOC(C)(C)C2)s1.
What is the InChIKey of 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is SJFQWYGYXBWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(15)10-6-9(14(16)17)11(19-10)13-4-5-18-12(2,3)7-13/h6,8,15H,4-5,7H2,1-3H3.
What are the key properties of 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol?
1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 286.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).