6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile

C21H16N2O2 — CID 14957784

IUPAC6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile
SMILESCC1(C)C=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2C1=O
InChIInChI=1S/C21H16N2O2/c1-21(2)10-18(17-9-13(11-22)7-8-16(17)19(21)24)23-12-14-5-3-4-6-15(14)20(23)25/h3-10H,12H2,1-2H3
InChIKeyMJISZKJXSDOVME-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.78
Rot. Bonds1

About 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile

6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile (PubChem CID 14957784) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile
PubChem CID14957784
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile
SMILESCC1(C)C=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2C1=O
InChIInChI=1S/C21H16N2O2/c1-21(2)10-18(17-9-13(11-22)7-8-16(17)19(21)24)23-12-14-5-3-4-6-15(14)20(23)25/h3-10H,12H2,1-2H3
InChIKeyMJISZKJXSDOVME-UHFFFAOYSA-N
XLogP3.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

UR 8225
CID 198778
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218017
2-[2-(2,5-Dimethyl-phenyl)-2-oxo-ethyl]-2,3-dihydro-isoindol-1-one
CID 766181
5,6-dioxo-11H-inden o[1,2-c]isoquinoline
CID 11256032
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile
CID 25217888
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]benzonitrile
CID 25217890
4-[1-Oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25217891
4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218016
6-[3-(Dimethylamino)propyl]-5,11-dioxoindeno[1,2-c]isoquinoline-3-carbonitrile
CID 71544866
isoindolo[2,1-b]isoquinolin-5(7H)-one
CID 12787227
Isoindole-1,3-dione, 2-(2,4,6-trimethylbenzyl)-
CID 261856
2-[2-(Cyclohex-1-EN-1-YL)ethyl]-N-cyclohexyl-N-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 3589268

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile?
The IUPAC name of 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile (CID 14957784) is 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile?
The canonical SMILES for 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile is CC1(C)C=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2C1=O.
What is the InChIKey of 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile?
The InChIKey is MJISZKJXSDOVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-21(2)10-18(17-9-13(11-22)7-8-16(17)19(21)24)23-12-14-5-3-4-6-15(14)20(23)25/h3-10H,12H2,1-2H3.
What are the key properties of 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile?
6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-oxo-8-(3-oxo-1H-isoindol-2-yl)naphthalene-2-carbonitrile is sourced from PubChem (CID 14957784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).