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

C18H25N3O3+2 — CID 7335420

IUPAC5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(C)(C[NH+](C1)C3c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C18H23N3O3/c1-3-8-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-6-4-5-7-14(13)21(23)24/h4-7,15H,3,8-12H2,1-2H3/p+2
InChIKeyGNRHNUFAKZKWDP-UHFFFAOYSA-P
MW331.42 g/mol
LogP-0.23
Rot. Bonds4

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

5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7335420) has the molecular formula C18H25N3O3+2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7335420
Molecular FormulaC18H25N3O3+2
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(C)(C[NH+](C1)C3c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C18H23N3O3/c1-3-8-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-6-4-5-7-14(13)21(23)24/h4-7,15H,3,8-12H2,1-2H3/p+2
InChIKeyGNRHNUFAKZKWDP-UHFFFAOYSA-P
XLogP-0.23
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.23
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-methylphenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 5157785
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7112397
2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7718579
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 829298
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 6985177
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
CID 3057296
1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
CID 102192592
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7335420) is 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCCC12C[NH+]3CC(C)(C[NH+](C1)C3c1ccccc1[N+](=O)[O-])C2=O.
What is the InChIKey of 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is GNRHNUFAKZKWDP-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23N3O3/c1-3-8-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-6-4-5-7-14(13)21(23)24/h4-7,15H,3,8-12H2,1-2H3/p+2.
What are the key properties of 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 331.42 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7335420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).