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

C19H26N4O5 — CID 1421408

IUPAC6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC(C)Oc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([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
InChIKeyNFMUIUWMXNDUHA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.17
Rot. Bonds5

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

6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 1421408) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID1421408
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC(C)Oc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([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
InChIKeyNFMUIUWMXNDUHA-UHFFFAOYSA-N
XLogP2.17
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane (CID 1421408) is 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[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-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane is CC(C)Oc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([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-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is NFMUIUWMXNDUHA-UHFFFAOYSA-N. 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.
What are the key properties of 6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane?
6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 390.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 1421408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).