1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C17H18N4O2 — CID 12826441

IUPAC1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCC12CCC(c3nc(-c4cccc([N+](=O)[O-])c4)nnc31)C2(C)C
InChIInChI=1S/C17H18N4O2/c1-16(2)12-7-8-17(16,3)14-13(12)18-15(20-19-14)10-5-4-6-11(9-10)21(22)23/h4-6,9,12H,7-8H2,1-3H3
InChIKeyYECPBXBGQZPMOQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.62
Rot. Bonds2

About 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 12826441) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID12826441
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCC12CCC(c3nc(-c4cccc([N+](=O)[O-])c4)nnc31)C2(C)C
InChIInChI=1S/C17H18N4O2/c1-16(2)12-7-8-17(16,3)14-13(12)18-15(20-19-14)10-5-4-6-11(9-10)21(22)23/h4-6,9,12H,7-8H2,1-3H3
InChIKeyYECPBXBGQZPMOQ-UHFFFAOYSA-N
XLogP3.62
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3,5-dinitro-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide
CID 4713335
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate
CID 23337026
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 113384284
5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
CID 154683142

Frequently Asked Questions

What is the IUPAC name of 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 12826441) is 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is CC12CCC(c3nc(-c4cccc([N+](=O)[O-])c4)nnc31)C2(C)C.
What is the InChIKey of 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is YECPBXBGQZPMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-16(2)12-7-8-17(16,3)14-13(12)18-15(20-19-14)10-5-4-6-11(9-10)21(22)23/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 310.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,11-trimethyl-5-(3-nitrophenyl)-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 12826441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).