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

C21H20N2O5 — CID 71834296

IUPAC2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(Oc2cc(N3C(=O)C4CCCCC4C3=O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N2O5/c1-13-5-4-6-16(9-13)28-17-11-14(10-15(12-17)23(26)27)22-20(24)18-7-2-3-8-19(18)21(22)25/h4-6,9-12,18-19H,2-3,7-8H2,1H3
InChIKeyACEBAQYMBLCBSQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.38
Rot. Bonds4

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

2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 71834296) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID71834296
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(Oc2cc(N3C(=O)C4CCCCC4C3=O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N2O5/c1-13-5-4-6-16(9-13)28-17-11-14(10-15(12-17)23(26)27)22-20(24)18-7-2-3-8-19(18)21(22)25/h4-6,9-12,18-19H,2-3,7-8H2,1H3
InChIKeyACEBAQYMBLCBSQ-UHFFFAOYSA-N
XLogP4.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.38
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-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 71834296) is 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(Oc2cc(N3C(=O)C4CCCCC4C3=O)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ACEBAQYMBLCBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-5-4-6-16(9-13)28-17-11-14(10-15(12-17)23(26)27)22-20(24)18-7-2-3-8-19(18)21(22)25/h4-6,9-12,18-19H,2-3,7-8H2,1H3.
What are the key properties of 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 380.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 71834296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).