4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine

C16H18N2O4S — CID 133363702

IUPAC4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCOC(c2cccs2)C1
InChIInChI=1S/C16H18N2O4S/c1-21-11-12-9-13(18(19)20)4-5-14(12)17-6-7-22-15(10-17)16-3-2-8-23-16/h2-5,8-9,15H,6-7,10-11H2,1H3
InChIKeyYIOKWNBARSEQGS-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.38
Rot. Bonds5

About 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine

4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine (PubChem CID 133363702) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine.

Molecular Properties

Compound Name4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
PubChem CID133363702
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCOC(c2cccs2)C1
InChIInChI=1S/C16H18N2O4S/c1-21-11-12-9-13(18(19)20)4-5-14(12)17-6-7-22-15(10-17)16-3-2-8-23-16/h2-5,8-9,15H,6-7,10-11H2,1H3
InChIKeyYIOKWNBARSEQGS-UHFFFAOYSA-N
XLogP3.38
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363496
4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363573
2-(2,4-dimethylphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]morpholine
CID 133341079
4-(2-nitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363741
3-nitro-4-(2-thiophen-2-ylmorpholin-4-yl)benzonitrile
CID 133363654
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363538
3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341416
4-(4-methyl-3-nitro-2-pyridinyl)-2-thiophen-2-ylmorpholine
CID 133363579
N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
CID 97098495
4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 133340855
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine?
The IUPAC name of 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine (CID 133363702) is 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine.
What is the SMILES notation for 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine?
The canonical SMILES for 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine is COCc1cc([N+](=O)[O-])ccc1N1CCOC(c2cccs2)C1.
What is the InChIKey of 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine?
The InChIKey is YIOKWNBARSEQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-11-12-9-13(18(19)20)4-5-14(12)17-6-7-22-15(10-17)16-3-2-8-23-16/h2-5,8-9,15H,6-7,10-11H2,1H3.
What are the key properties of 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine?
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine has a molecular weight of 334.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine is sourced from PubChem (CID 133363702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).