3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane

C13H18N2O4S — CID 56794057

IUPAC3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCC1COC2(CCN(Cc3csc([N+](=O)[O-])c3)CC2)O1
InChIInChI=1S/C13H18N2O4S/c1-10-8-18-13(19-10)2-4-14(5-3-13)7-11-6-12(15(16)17)20-9-11/h6,9-10H,2-5,7-8H2,1H3
InChIKeyPGMILJKBXZWFQB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.38
Rot. Bonds3

About 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane

3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 56794057) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID56794057
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCC1COC2(CCN(Cc3csc([N+](=O)[O-])c3)CC2)O1
InChIInChI=1S/C13H18N2O4S/c1-10-8-18-13(19-10)2-4-14(5-3-13)7-11-6-12(15(16)17)20-9-11/h6,9-10H,2-5,7-8H2,1H3
InChIKeyPGMILJKBXZWFQB-UHFFFAOYSA-N
XLogP2.38
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
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-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907771
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922430
1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 71891106
1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630294
3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491040
2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849496
3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 47295024
1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
CID 86972342

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 56794057) is 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane is CC1COC2(CCN(Cc3csc([N+](=O)[O-])c3)CC2)O1.
What is the InChIKey of 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is PGMILJKBXZWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-8-18-13(19-10)2-4-14(5-3-13)7-11-6-12(15(16)17)20-9-11/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 298.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 56794057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).