6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane

C19H28N4O5+2 — CID 7367854

IUPAC6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane
SMILESCC(C)Oc1ccc(C2[NH+]3CC4([N+](=O)[O-])C[NH+]2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIInChI=1S/C19H26N4O5/c1-13(2)28-15-7-5-14(6-8-15)16-20-9-18(22(24)25)10-21(16)12-19(11-20,23(26)27)17(18,3)4/h5-8,13,16H,9-12H2,1-4H3/p+2
InChIKeyNFMUIUWMXNDUHA-UHFFFAOYSA-P
MW392.46 g/mol
LogP-0.66
Rot. Bonds5

About 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane

6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane (PubChem CID 7367854) has the molecular formula C19H28N4O5+2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane
PubChem CID7367854
Molecular FormulaC19H28N4O5+2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane
SMILESCC(C)Oc1ccc(C2[NH+]3CC4([N+](=O)[O-])C[NH+]2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIInChI=1S/C19H26N4O5/c1-13(2)28-15-7-5-14(6-8-15)16-20-9-18(22(24)25)10-21(16)12-19(11-20,23(26)27)17(18,3)4/h5-8,13,16H,9-12H2,1-4H3/p+2
InChIKeyNFMUIUWMXNDUHA-UHFFFAOYSA-P
XLogP-0.66
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
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

2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 6984905
6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane
CID 1421408
3-propan-2-yl-4-(4-propan-2-yloxyphenyl)piperidine-2,6-dione
CID 79310291
2,2-diethyl-3-(4-propan-2-yloxyphenyl)cyclobutan-1-one
CID 81415345
trans-(1R,2S)-2-(4-propan-2-yloxyphenyl)cyclopentan-1-amine
CID 94605675
(2R)-2-(4-propan-2-yloxyphenyl)oxirane
CID 30071232
5-(4-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 15817594
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
N-methyl-4-(4-propan-2-yloxyphenyl)cyclohexan-1-amine
CID 116962676
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
(2S)-2-(4-propan-2-yloxyphenyl)pyrrolidine
CID 66518885
4-propan-2-yl-1-(4-propan-2-yloxyphenyl)cyclohexan-1-amine
CID 63411885

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane (CID 7367854) is 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane is CC(C)Oc1ccc(C2[NH+]3CC4([N+](=O)[O-])C[NH+]2CC([N+](=O)[O-])(C3)C4(C)C)cc1.
What is the InChIKey of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The InChIKey is NFMUIUWMXNDUHA-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N4O5/c1-13(2)28-15-7-5-14(6-8-15)16-20-9-18(22(24)25)10-21(16)12-19(11-20,23(26)27)17(18,3)4/h5-8,13,16H,9-12H2,1-4H3/p+2.
What are the key properties of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane?
6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane has a molecular weight of 392.46 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 7367854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).