1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione

C16H12N2O4 — CID 122219358

IUPAC1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCN1C(=O)C([N+](=O)[O-])=C(c2ccccc2)C12C=CC(=O)C=C2
InChIInChI=1S/C16H12N2O4/c1-17-15(20)14(18(21)22)13(11-5-3-2-4-6-11)16(17)9-7-12(19)8-10-16/h2-10H,1H3
InChIKeyVRQPHZFLHCNKDJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.58
Rot. Bonds2

About 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione

1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 122219358) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID122219358
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCN1C(=O)C([N+](=O)[O-])=C(c2ccccc2)C12C=CC(=O)C=C2
InChIInChI=1S/C16H12N2O4/c1-17-15(20)14(18(21)22)13(11-5-3-2-4-6-11)16(17)9-7-12(19)8-10-16/h2-10H,1H3
InChIKeyVRQPHZFLHCNKDJ-UHFFFAOYSA-N
XLogP1.58
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 162408813
3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one
CID 57343484
3-heptanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 162408814
3-(2,4-dimethoxyphenyl)-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122187196
4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 154714925
8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one
CID 139048789
(5S)-6-methoxy-1-methyl-4-phenyl-3-(trifluoromethyl)-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122204128
(1S,2S,6S,7R)-1,7-dimethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98227516
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-hydroxy-1-methyl-3-nitro-6-phenylquinolin-2-one
CID 54696302
(1R,2R,6R,7R)-1,7-dimethyl-4-(3-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152672

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 122219358) is 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione is CN1C(=O)C([N+](=O)[O-])=C(c2ccccc2)C12C=CC(=O)C=C2.
What is the InChIKey of 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is VRQPHZFLHCNKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-17-15(20)14(18(21)22)13(11-5-3-2-4-6-11)16(17)9-7-12(19)8-10-16/h2-10H,1H3.
What are the key properties of 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione has a molecular weight of 296.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 122219358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).