3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one

C18H14ClN3O3 — CID 177478452

IUPAC3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one
SMILESCC1=NN(c2ccccc2)C(=O)C12CC(c1ccc(Cl)cc1)=[N+]([O-])O2
InChIInChI=1S/C18H14ClN3O3/c1-12-18(17(23)21(20-12)15-5-3-2-4-6-15)11-16(22(24)25-18)13-7-9-14(19)10-8-13/h2-10H,11H2,1H3
InChIKeyMFIMWVPQSCLTHR-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.14
Rot. Bonds2

About 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one

3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one (PubChem CID 177478452) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one
PubChem CID177478452
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one
SMILESCC1=NN(c2ccccc2)C(=O)C12CC(c1ccc(Cl)cc1)=[N+]([O-])O2
InChIInChI=1S/C18H14ClN3O3/c1-12-18(17(23)21(20-12)15-5-3-2-4-6-15)11-16(22(24)25-18)13-7-9-14(19)10-8-13/h2-10H,11H2,1H3
InChIKeyMFIMWVPQSCLTHR-UHFFFAOYSA-N
XLogP3.14
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one
CID 11809953
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(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
(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,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3,10-diphenyl-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532313
1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
CID 56965008
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
2'-(4-chlorophenyl)-5'-methyl-4-phenylspiro[1H-quinazoline-2,4'-pyrazole]-3'-one
CID 177409957
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823727

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one?
The IUPAC name of 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) is 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one is CC1=NN(c2ccccc2)C(=O)C12CC(c1ccc(Cl)cc1)=[N+]([O-])O2.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one?
The InChIKey is MFIMWVPQSCLTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-12-18(17(23)21(20-12)15-5-3-2-4-6-15)11-16(22(24)25-18)13-7-9-14(19)10-8-13/h2-10H,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one?
3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one has a molecular weight of 355.78 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one is sourced from PubChem (CID 177478452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).