3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one

C18H14ClN3O2 — CID 11809953

IUPAC3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one
SMILESCC1=NN(c2ccccc2)C(=O)C12CC(c1ccccc1Cl)=NO2
InChIInChI=1S/C18H14ClN3O2/c1-12-18(17(23)22(20-12)13-7-3-2-4-8-13)11-16(21-24-18)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3
InChIKeyNPSOHJDKMRWUSN-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.63
Rot. Bonds2

About 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one

3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one (PubChem CID 11809953) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one
PubChem CID11809953
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one
SMILESCC1=NN(c2ccccc2)C(=O)C12CC(c1ccccc1Cl)=NO2
InChIInChI=1S/C18H14ClN3O2/c1-12-18(17(23)22(20-12)13-7-3-2-4-8-13)11-16(21-24-18)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3
InChIKeyNPSOHJDKMRWUSN-UHFFFAOYSA-N
XLogP3.63
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one
CID 177478452
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
3-(2-chlorophenyl)-8,8-dimethyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
CID 15091271
(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione
CID 7714795
3-(2-chlorophenyl)-7-naphthalen-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4887717
(5R)-3-(2-chlorophenyl)-7-naphthalen-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7660202
(5R)-3-(2,4-dichlorophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481590
(5S)-3-(2,4-dichlorophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481591

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one?
The IUPAC name of 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one (CID 11809953) is 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one is CC1=NN(c2ccccc2)C(=O)C12CC(c1ccccc1Cl)=NO2.
What is the InChIKey of 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one?
The InChIKey is NPSOHJDKMRWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-12-18(17(23)22(20-12)13-7-3-2-4-8-13)11-16(21-24-18)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one?
3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one has a molecular weight of 339.78 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one is sourced from PubChem (CID 11809953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).