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

C21H20ClN3O5 — CID 46374433

IUPAC2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(Nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H20ClN3O5/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/h6-11,14-15,23H,2-5H2,1H3
InChIKeyDTZBDDKBHRKVKB-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.68
Rot. Bonds5

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

2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 46374433) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID46374433
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(Nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H20ClN3O5/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/h6-11,14-15,23H,2-5H2,1H3
InChIKeyDTZBDDKBHRKVKB-UHFFFAOYSA-N
XLogP4.68
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 46374433) is 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(Nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DTZBDDKBHRKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/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/h6-11,14-15,23H,2-5H2,1H3.
What are the key properties of 2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 429.86 g/mol, XLogP of 4.68, 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,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 46374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).