2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one

C18H22N2O3 — CID 155296689

IUPAC2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one
SMILESCC1CC2CC(C1)C(C)(N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2
InChIInChI=1S/C18H22N2O3/c1-11-6-12-8-13(7-11)18(2,9-12)19-10-15-14(17(19)21)4-3-5-16(15)20(22)23/h3-5,11-13H,6-10H2,1-2H3
InChIKeyGTKNKSCDVMMOPS-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.77
Rot. Bonds2

About 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one

2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one (PubChem CID 155296689) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one
PubChem CID155296689
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one
SMILESCC1CC2CC(C1)C(C)(N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2
InChIInChI=1S/C18H22N2O3/c1-11-6-12-8-13(7-11)18(2,9-12)19-10-15-14(17(19)21)4-3-5-16(15)20(22)23/h3-5,11-13H,6-10H2,1-2H3
InChIKeyGTKNKSCDVMMOPS-UHFFFAOYSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one?
The IUPAC name of 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one (CID 155296689) is 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one is CC1CC2CC(C1)C(C)(N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2.
What is the InChIKey of 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one?
The InChIKey is GTKNKSCDVMMOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-6-12-8-13(7-11)18(2,9-12)19-10-15-14(17(19)21)4-3-5-16(15)20(22)23/h3-5,11-13H,6-10H2,1-2H3.
What are the key properties of 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one?
2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one has a molecular weight of 314.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one is sourced from PubChem (CID 155296689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).