(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H15ClN2O2 — CID 30121995

IUPAC(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C14H15ClN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2/t9-,10+
InChIKeyKDLGEEURYFHQDJ-AOOOYVTPSA-N
MW278.74 g/mol
LogP2.60
Rot. Bonds1

About (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 30121995) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID30121995
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C14H15ClN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2/t9-,10+
InChIKeyKDLGEEURYFHQDJ-AOOOYVTPSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512195
2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 81273690
2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 16795252
4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 103979230
2-(2-amino-4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361185
2-[(2-amino-4-chlorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512394
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
(3aS,5R,7aS)-2-(2,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713079
2-(azepan-1-yl)-4-chloroaniline
CID 79688976
1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619
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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 30121995) is (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Nc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KDLGEEURYFHQDJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2/t9-,10+.
What are the key properties of (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 278.74 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 30121995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).