1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C16H18N2O4 — CID 3392735

IUPAC1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(c3cccc([N+](=O)[O-])c3)C1=O)C2(C)C
InChIInChI=1S/C16H18N2O4/c1-15(2)12-7-8-16(15,3)14(20)17(13(12)19)10-5-4-6-11(9-10)18(21)22/h4-6,9,12H,7-8H2,1-3H3
InChIKeyYHWAXZOCGIWBAZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.91
Rot. Bonds2

About 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 3392735) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID3392735
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(c3cccc([N+](=O)[O-])c3)C1=O)C2(C)C
InChIInChI=1S/C16H18N2O4/c1-15(2)12-7-8-16(15,3)14(20)17(13(12)19)10-5-4-6-11(9-10)18(21)22/h4-6,9,12H,7-8H2,1-3H3
InChIKeyYHWAXZOCGIWBAZ-UHFFFAOYSA-N
XLogP2.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.91
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 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 3392735) is 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(c3cccc([N+](=O)[O-])c3)C1=O)C2(C)C.
What is the InChIKey of 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is YHWAXZOCGIWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-15(2)12-7-8-16(15,3)14(20)17(13(12)19)10-5-4-6-11(9-10)18(21)22/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 302.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-3-(3-nitrophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 3392735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).