bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C21H20N4O3 — CID 90121732

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESC#CC1=NOC2(CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)C1.c1cc2cc-2c1
InChIInChI=1S/C15H16N4O3.C6H4/c1-3-12-10-15(22-17-12)6-8-18(9-7-15)14-13(19(20)21)5-4-11(2)16-14;1-2-5-4-6(5)3-1/h1,4-5H,6-10H2,2H3;1-4H
InChIKeyUVLIDLDLGFGUPB-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.71
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 90121732) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID90121732
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESC#CC1=NOC2(CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)C1.c1cc2cc-2c1
InChIInChI=1S/C15H16N4O3.C6H4/c1-3-12-10-15(22-17-12)6-8-18(9-7-15)14-13(19(20)21)5-4-11(2)16-14;1-2-5-4-6(5)3-1/h1,4-5H,6-10H2,2H3;1-4H
InChIKeyUVLIDLDLGFGUPB-UHFFFAOYSA-N
XLogP3.71
TPSA80.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.71
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 90121732) is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is C#CC1=NOC2(CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)C1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is UVLIDLDLGFGUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3.C6H4/c1-3-12-10-15(22-17-12)6-8-18(9-7-15)14-13(19(20)21)5-4-11(2)16-14;1-2-5-4-6(5)3-1/h1,4-5H,6-10H2,2H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 376.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 90121732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).