2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H16N2O2 — CID 113361181

IUPAC2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCc1cc(N)ccc1N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H16N2O2/c1-8-7-9(15)5-6-12(8)16-13(17)10-3-2-4-11(10)14(16)18/h5-7,10-11H,2-4,15H2,1H3
InChIKeyPVZRKNDYFFGHNR-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.87
Rot. Bonds1

About 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 113361181) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID113361181
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCc1cc(N)ccc1N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H16N2O2/c1-8-7-9(15)5-6-12(8)16-13(17)10-3-2-4-11(10)14(16)18/h5-7,10-11H,2-4,15H2,1H3
InChIKeyPVZRKNDYFFGHNR-UHFFFAOYSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 16795252
2-(2-amino-4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361185
(3aR,3bS,9aS,9bR)-2-(2,4-dimethylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7072833
4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3844362
2-(4-amino-2-chlorophenyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391441
2-(5-amino-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979180
2-(3,5-diaminophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 142698572
2-(4-amino-3-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980062
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
CID 24704479
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
(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-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 113361181) is 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is Cc1cc(N)ccc1N1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is PVZRKNDYFFGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-7-9(15)5-6-12(8)16-13(17)10-3-2-4-11(10)14(16)18/h5-7,10-11H,2-4,15H2,1H3.
What are the key properties of 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 113361181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).