2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H17N3O2 — CID 142698572

IUPAC2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1cc(N)cc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C14H17N3O2/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(17)19/h5-7,11-12H,1-4,15-16H2
InChIKeySKZHLZNERGRKRF-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.53
Rot. Bonds1

About 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 142698572) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID142698572
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1cc(N)cc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C14H17N3O2/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(17)19/h5-7,11-12H,1-4,15-16H2
InChIKeySKZHLZNERGRKRF-UHFFFAOYSA-N
XLogP1.53
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153
2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 16795252
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
1-(3,5-diaminophenyl)pyrrolidine-2,5-dione
CID 69179258
4-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4191707
(15R,19R)-17-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 51463995
17-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5192921
1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione
CID 70669514
2-(4-amino-3-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980062
2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361181
(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 30121995

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 142698572) is 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Nc1cc(N)cc(N2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SKZHLZNERGRKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(17)19/h5-7,11-12H,1-4,15-16H2.
What are the key properties of 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 142698572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).