1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone

C15H17N3O4 — CID 754982

IUPAC1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)c([N+](=O)[O-])c2)OC12CCCC2
InChIInChI=1S/C15H17N3O4/c1-10-5-6-12(9-13(10)18(20)21)14-16-17(11(2)19)15(22-14)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPYPIERDNOBOELS-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.71
Rot. Bonds2

About 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone

1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone (PubChem CID 754982) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone
PubChem CID754982
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)c([N+](=O)[O-])c2)OC12CCCC2
InChIInChI=1S/C15H17N3O4/c1-10-5-6-12(9-13(10)18(20)21)14-16-17(11(2)19)15(22-14)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPYPIERDNOBOELS-UHFFFAOYSA-N
XLogP2.71
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.71
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 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
The IUPAC name of 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone (CID 754982) is 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone is CC(=O)N1N=C(c2ccc(C)c([N+](=O)[O-])c2)OC12CCCC2.
What is the InChIKey of 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
The InChIKey is PYPIERDNOBOELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-5-6-12(9-13(10)18(20)21)14-16-17(11(2)19)15(22-14)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone has a molecular weight of 303.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-3-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone is sourced from PubChem (CID 754982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).