1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile

C15H18N2O2 — CID 61121944

IUPAC1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2C(=O)C3CC=CCC3C2=O)CCCCC1
InChIInChI=1S/C15H18N2O2/c16-10-15(8-4-1-5-9-15)17-13(18)11-6-2-3-7-12(11)14(17)19/h2-3,11-12H,1,4-9H2
InChIKeyWZTTZXISZBQQIZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.16
Rot. Bonds1

About 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile

1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile (PubChem CID 61121944) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile
PubChem CID61121944
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2C(=O)C3CC=CCC3C2=O)CCCCC1
InChIInChI=1S/C15H18N2O2/c16-10-15(8-4-1-5-9-15)17-13(18)11-6-2-3-7-12(11)14(17)19/h2-3,11-12H,1,4-9H2
InChIKeyWZTTZXISZBQQIZ-UHFFFAOYSA-N
XLogP2.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848
1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
CID 61123539
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
CID 55170024
1-(3,5-dioxomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 61328742
1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
CID 61122535
(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963199
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
CID 81163476
1-methyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)piperidine-4-carbonitrile
CID 114392229
1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)cyclopentane-1-carbonitrile
CID 62932072
1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
CID 63303747
1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carbonitrile
CID 65298575
1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 115436017

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile (CID 61121944) is 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile is N#CC1(N2C(=O)C3CC=CCC3C2=O)CCCCC1.
What is the InChIKey of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is WZTTZXISZBQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-10-15(8-4-1-5-9-15)17-13(18)11-6-2-3-7-12(11)14(17)19/h2-3,11-12H,1,4-9H2.
What are the key properties of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile?
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 61121944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).