2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C20H29N3O3+2 — CID 7112397

IUPAC2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C20H27N3O3/c1-3-9-19-11-21-13-20(10-4-2,18(19)24)14-22(12-19)17(21)15-5-7-16(8-6-15)23(25)26/h5-8,17H,3-4,9-14H2,1-2H3/p+2
InChIKeyYUVGLWABFWSIQN-UHFFFAOYSA-P
MW359.47 g/mol
LogP0.55
Rot. Bonds6

About 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7112397) has the molecular formula C20H29N3O3+2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7112397
Molecular FormulaC20H29N3O3+2
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C20H27N3O3/c1-3-9-19-11-21-13-20(10-4-2,18(19)24)14-22(12-19)17(21)15-5-7-16(8-6-15)23(25)26/h5-8,17H,3-4,9-14H2,1-2H3/p+2
InChIKeyYUVGLWABFWSIQN-UHFFFAOYSA-P
XLogP0.55
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.55
H-Bond Donors ≤ 52
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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Related Compounds

5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7335420
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 6984905
5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752736
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
2,2-dimethyl-3-(4-nitrophenyl)-N-propylcyclobutan-1-amine
CID 81416896
(2S,4R,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 11893674
(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 11893675
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7112397) is 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is YUVGLWABFWSIQN-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27N3O3/c1-3-9-19-11-21-13-20(10-4-2,18(19)24)14-22(12-19)17(21)15-5-7-16(8-6-15)23(25)26/h5-8,17H,3-4,9-14H2,1-2H3/p+2.
What are the key properties of 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 359.47 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7112397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).