3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene

C11H13N3O3S — CID 154088544

IUPAC3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene
SMILESO=[N+]([O-])c1ccc(C2=NC3(CCCCC3)ON2)s1
InChIInChI=1S/C11H13N3O3S/c15-14(16)9-5-4-8(18-9)10-12-11(17-13-10)6-2-1-3-7-11/h4-5H,1-3,6-7H2,(H,12,13)
InChIKeyBIIMMDAVMNVCKX-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.60
Rot. Bonds2

About 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene

3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene (PubChem CID 154088544) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene
PubChem CID154088544
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene
SMILESO=[N+]([O-])c1ccc(C2=NC3(CCCCC3)ON2)s1
InChIInChI=1S/C11H13N3O3S/c15-14(16)9-5-4-8(18-9)10-12-11(17-13-10)6-2-1-3-7-11/h4-5H,1-3,6-7H2,(H,12,13)
InChIKeyBIIMMDAVMNVCKX-UHFFFAOYSA-N
XLogP2.60
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene (CID 154088544) is 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene is O=[N+]([O-])c1ccc(C2=NC3(CCCCC3)ON2)s1.
What is the InChIKey of 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene?
The InChIKey is BIIMMDAVMNVCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-14(16)9-5-4-8(18-9)10-12-11(17-13-10)6-2-1-3-7-11/h4-5H,1-3,6-7H2,(H,12,13).
What are the key properties of 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene?
3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene has a molecular weight of 267.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrothiophen-2-yl)-1-oxa-2,4-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 154088544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).