(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H20ClN3O4 — CID 98364622

IUPAC(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20ClN3O4/c22-17-8-4-1-5-13(17)12-23-18-10-9-14(11-19(18)25(28)29)24-20(26)15-6-2-3-7-16(15)21(24)27/h1,4-5,8-11,15-16,23H,2-3,6-7,12H2/t15-,16+
InChIKeySSGUMIPDUHRVEW-IYBDPMFKSA-N
MW413.86 g/mol
LogP4.54
Rot. Bonds5

About (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98364622) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98364622
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20ClN3O4/c22-17-8-4-1-5-13(17)12-23-18-10-9-14(11-19(18)25(28)29)24-20(26)15-6-2-3-7-16(15)21(24)27/h1,4-5,8-11,15-16,23H,2-3,6-7,12H2/t15-,16+
InChIKeySSGUMIPDUHRVEW-IYBDPMFKSA-N
XLogP4.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365294
(1R,2S,6R,7R)-4-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365005
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 46374433
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
(3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228001
(3aR,7aS)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98227999
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98364622) is (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SSGUMIPDUHRVEW-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-17-8-4-1-5-13(17)12-23-18-10-9-14(11-19(18)25(28)29)24-20(26)15-6-2-3-7-16(15)21(24)27/h1,4-5,8-11,15-16,23H,2-3,6-7,12H2/t15-,16+.
What are the key properties of (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 413.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98364622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).