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

C21H19ClN2O5 — CID 71834309

IUPAC2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(Oc2cc(N3C(=O)C4CCCCC4C3=O)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-12-8-15(6-7-19(12)22)29-16-10-13(9-14(11-16)24(27)28)23-20(25)17-4-2-3-5-18(17)21(23)26/h6-11,17-18H,2-5H2,1H3
InChIKeyKSOITPPYJGFZKT-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.03
Rot. Bonds4

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

2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 71834309) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID71834309
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(Oc2cc(N3C(=O)C4CCCCC4C3=O)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-12-8-15(6-7-19(12)22)29-16-10-13(9-14(11-16)24(27)28)23-20(25)17-4-2-3-5-18(17)21(23)26/h6-11,17-18H,2-5H2,1H3
InChIKeyKSOITPPYJGFZKT-UHFFFAOYSA-N
XLogP5.03
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 71834309) is 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(Oc2cc(N3C(=O)C4CCCCC4C3=O)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KSOITPPYJGFZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12-8-15(6-7-19(12)22)29-16-10-13(9-14(11-16)24(27)28)23-20(25)17-4-2-3-5-18(17)21(23)26/h6-11,17-18H,2-5H2,1H3.
What are the key properties of 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 414.85 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 71834309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).