3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile

C15H16N2O2 — CID 103430349

IUPAC3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
SMILESCCC(CC#N)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H16N2O2/c1-4-11(7-8-16)17-14(18)12-9(2)5-6-10(3)13(12)15(17)19/h5-6,11H,4,7H2,1-3H3
InChIKeyOLFHIVJXNFWHRT-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.59
Rot. Bonds3

About 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile

3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile (PubChem CID 103430349) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile.

Molecular Properties

Compound Name3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
PubChem CID103430349
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
SMILESCCC(CC#N)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H16N2O2/c1-4-11(7-8-16)17-14(18)12-9(2)5-6-10(3)13(12)15(17)19/h5-6,11H,4,7H2,1-3H3
InChIKeyOLFHIVJXNFWHRT-UHFFFAOYSA-N
XLogP2.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430324
4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
CID 176633116
3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)pentanenitrile
CID 62646537
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile
CID 103551858
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652
3-(3,5-dimethylpyrazol-1-yl)pentanenitrile
CID 43367601
2-(2-aminoethyl)-4,7-dimethylisoindole-1,3-dione
CID 103429602
3-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)pentanenitrile
CID 62646183
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanenitrile
CID 168658823
3-(3,4-dimethylphenyl)sulfonylpentanenitrile
CID 64691790
4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile
CID 147074820
2-(1-aminopentan-3-yl)-5-methylisoindole-1,3-dione
CID 62651246

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
The IUPAC name of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile (CID 103430349) is 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile.
What is the SMILES notation for 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
The canonical SMILES for 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile is CCC(CC#N)N1C(=O)c2c(C)ccc(C)c2C1=O.
What is the InChIKey of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
The InChIKey is OLFHIVJXNFWHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-4-11(7-8-16)17-14(18)12-9(2)5-6-10(3)13(12)15(17)19/h5-6,11H,4,7H2,1-3H3.
What are the key properties of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile has a molecular weight of 256.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile is sourced from PubChem (CID 103430349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).