(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone

C11H12N2O4S — CID 113225086

IUPAC(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCSCC1
InChIInChI=1S/C11H12N2O4S/c14-10-7-8(1-2-9(10)13(16)17)11(15)12-3-5-18-6-4-12/h1-2,7,14H,3-6H2
InChIKeyDTBHESYABRCUAD-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.49
Rot. Bonds2

About (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone

(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone (PubChem CID 113225086) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
PubChem CID113225086
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCSCC1
InChIInChI=1S/C11H12N2O4S/c14-10-7-8(1-2-9(10)13(16)17)11(15)12-3-5-18-6-4-12/h1-2,7,14H,3-6H2
InChIKeyDTBHESYABRCUAD-UHFFFAOYSA-N
XLogP1.49
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.49
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

azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62682843
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 113342626
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 62155078

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone (CID 113225086) is (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone is O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCSCC1.
What is the InChIKey of (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone?
The InChIKey is DTBHESYABRCUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-10-7-8(1-2-9(10)13(16)17)11(15)12-3-5-18-6-4-12/h1-2,7,14H,3-6H2.
What are the key properties of (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone?
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone has a molecular weight of 268.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 113225086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).