4-(3-methyl-5-nitrothiophen-2-yl)morpholine

C9H12N2O3S — CID 11075160

IUPAC4-(3-methyl-5-nitrothiophen-2-yl)morpholine
SMILESCc1cc([N+](=O)[O-])sc1N1CCOCC1
InChIInChI=1S/C9H12N2O3S/c1-7-6-8(11(12)13)15-9(7)10-2-4-14-5-3-10/h6H,2-5H2,1H3
InChIKeyPEGPMBCIYVAYEY-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.80
Rot. Bonds2

About 4-(3-methyl-5-nitrothiophen-2-yl)morpholine

4-(3-methyl-5-nitrothiophen-2-yl)morpholine (PubChem CID 11075160) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-(3-methyl-5-nitrothiophen-2-yl)morpholine.

Molecular Properties

Compound Name4-(3-methyl-5-nitrothiophen-2-yl)morpholine
PubChem CID11075160
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-(3-methyl-5-nitrothiophen-2-yl)morpholine
SMILESCc1cc([N+](=O)[O-])sc1N1CCOCC1
InChIInChI=1S/C9H12N2O3S/c1-7-6-8(11(12)13)15-9(7)10-2-4-14-5-3-10/h6H,2-5H2,1H3
InChIKeyPEGPMBCIYVAYEY-UHFFFAOYSA-N
XLogP1.80
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-nitrothiophen-2-yl)morpholine?
The IUPAC name of 4-(3-methyl-5-nitrothiophen-2-yl)morpholine (CID 11075160) is 4-(3-methyl-5-nitrothiophen-2-yl)morpholine.
What is the SMILES notation for 4-(3-methyl-5-nitrothiophen-2-yl)morpholine?
The canonical SMILES for 4-(3-methyl-5-nitrothiophen-2-yl)morpholine is Cc1cc([N+](=O)[O-])sc1N1CCOCC1.
What is the InChIKey of 4-(3-methyl-5-nitrothiophen-2-yl)morpholine?
The InChIKey is PEGPMBCIYVAYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-7-6-8(11(12)13)15-9(7)10-2-4-14-5-3-10/h6H,2-5H2,1H3.
What are the key properties of 4-(3-methyl-5-nitrothiophen-2-yl)morpholine?
4-(3-methyl-5-nitrothiophen-2-yl)morpholine has a molecular weight of 228.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-nitrothiophen-2-yl)morpholine is sourced from PubChem (CID 11075160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).