(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone

C16H16N2O5S — CID 102553076

IUPAC(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC(c2ccsc2)O1
InChIInChI=1S/C16H16N2O5S/c1-10-7-17(8-15(23-10)12-4-5-24-9-12)16(20)11-2-3-13(18(21)22)14(19)6-11/h2-6,9-10,15,19H,7-8H2,1H3
InChIKeyWIHOTYRXFLBTMZ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.96
Rot. Bonds3

About (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone

(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone (PubChem CID 102553076) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone
PubChem CID102553076
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC(c2ccsc2)O1
InChIInChI=1S/C16H16N2O5S/c1-10-7-17(8-15(23-10)12-4-5-24-9-12)16(20)11-2-3-13(18(21)22)14(19)6-11/h2-6,9-10,15,19H,7-8H2,1H3
InChIKeyWIHOTYRXFLBTMZ-UHFFFAOYSA-N
XLogP2.96
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.96
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

(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
1-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)ethanone
CID 167980764
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
2-(methylamino)-1-[(2R,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
CID 124686454
2-(1,3-dioxan-2-yl)-1-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
CID 125140010
(2S,6S)-2-methyl-4-(4-methyl-5-nitro-2-pyridinyl)-6-thiophen-3-ylmorpholine
CID 99107655
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374133
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
1H-indol-7-yl-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]methanone
CID 124592372
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone?
The IUPAC name of (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone (CID 102553076) is (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone?
The canonical SMILES for (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC(c2ccsc2)O1.
What is the InChIKey of (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone?
The InChIKey is WIHOTYRXFLBTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-10-7-17(8-15(23-10)12-4-5-24-9-12)16(20)11-2-3-13(18(21)22)14(19)6-11/h2-6,9-10,15,19H,7-8H2,1H3.
What are the key properties of (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone?
(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone has a molecular weight of 348.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone is sourced from PubChem (CID 102553076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).