2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H18ClN3O5 — CID 4117666

IUPAC2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(Nc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-30-19-9-6-12(10-16(19)22)23-17-8-7-13(11-18(17)25(28)29)24-20(26)14-4-2-3-5-15(14)21(24)27/h2-3,6-11,14-15,23H,4-5H2,1H3
InChIKeyAUDWUYMMSUYKNA-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4117666) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4117666
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(Nc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-30-19-9-6-12(10-16(19)22)23-17-8-7-13(11-18(17)25(28)29)24-20(26)14-4-2-3-5-15(14)21(24)27/h2-3,6-11,14-15,23H,4-5H2,1H3
InChIKeyAUDWUYMMSUYKNA-UHFFFAOYSA-N
XLogP4.46
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4117666) is 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(Nc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AUDWUYMMSUYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-30-19-9-6-12(10-16(19)22)23-17-8-7-13(11-18(17)25(28)29)24-20(26)14-4-2-3-5-15(14)21(24)27/h2-3,6-11,14-15,23H,4-5H2,1H3.
What are the key properties of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 427.84 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4117666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).