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

C18H23N3O4 — CID 98238195

IUPAC(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-3-19(4-2)15-10-9-12(11-16(15)21(24)25)20-17(22)13-7-5-6-8-14(13)18(20)23/h9-11,13-14H,3-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyPABFBAFIRFRWJB-ZIAGYGMSSA-N
MW345.40 g/mol
LogP3.12
Rot. Bonds5

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

(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98238195) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98238195
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-3-19(4-2)15-10-9-12(11-16(15)21(24)25)20-17(22)13-7-5-6-8-14(13)18(20)23/h9-11,13-14H,3-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyPABFBAFIRFRWJB-ZIAGYGMSSA-N
XLogP3.12
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697401
2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3372372
(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 92697390
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3332366
2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 46374463
(3aS,7aS)-2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364858
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364622

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98238195) is (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCN(CC)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PABFBAFIRFRWJB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-19(4-2)15-10-9-12(11-16(15)21(24)25)20-17(22)13-7-5-6-8-14(13)18(20)23/h9-11,13-14H,3-8H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98238195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).