(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H18ClN3O4 — CID 98365294

IUPAC(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18ClN3O4/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/h1-5,8-11,15-16,23H,6-7,12H2/t15-,16-/m0/s1
InChIKeyDKWOAYCOKSTUDP-HOTGVXAUSA-N
MW411.85 g/mol
LogP4.32
Rot. Bonds5

About (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98365294) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98365294
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18ClN3O4/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/h1-5,8-11,15-16,23H,6-7,12H2/t15-,16-/m0/s1
InChIKeyDKWOAYCOKSTUDP-HOTGVXAUSA-N
XLogP4.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364622
(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-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92539963
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99736654
2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4117666
(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
(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92697417
(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365128
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98365294) is (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DKWOAYCOKSTUDP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H18ClN3O4/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/h1-5,8-11,15-16,23H,6-7,12H2/t15-,16-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 411.85 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98365294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).