2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H16N2O4 — CID 68542712

IUPAC2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H16N2O4/c21-17-13-7-3-4-8-14(13)18(22)19(17)15-9-10-16(20(23)24)12-6-2-1-5-11(12)15/h1-2,5-6,9-10,13-14H,3-4,7-8H2
InChIKeyAKVMDAUMUCMBDA-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 68542712) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID68542712
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H16N2O4/c21-17-13-7-3-4-8-14(13)18(22)19(17)15-9-10-16(20(23)24)12-6-2-1-5-11(12)15/h1-2,5-6,9-10,13-14H,3-4,7-8H2
InChIKeyAKVMDAUMUCMBDA-UHFFFAOYSA-N
XLogP3.43
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 68542712) is 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is AKVMDAUMUCMBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17-13-7-3-4-8-14(13)18(22)19(17)15-9-10-16(20(23)24)12-6-2-1-5-11(12)15/h1-2,5-6,9-10,13-14H,3-4,7-8H2.
What are the key properties of 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 324.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 68542712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).