6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane

C15H19N5O4 — CID 1422545

IUPAC6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccn1
InChIInChI=1S/C15H19N5O4/c1-13(2)14(19(21)22)7-17-9-15(13,20(23)24)10-18(8-14)12(17)11-5-3-4-6-16-11/h3-6,12H,7-10H2,1-2H3
InChIKeyYJXZNHJPEGPZOW-UHFFFAOYSA-N
MW333.35 g/mol
LogP0.78
Rot. Bonds3

About 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane

6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 1422545) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID1422545
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccn1
InChIInChI=1S/C15H19N5O4/c1-13(2)14(19(21)22)7-17-9-15(13,20(23)24)10-18(8-14)12(17)11-5-3-4-6-16-11/h3-6,12H,7-10H2,1-2H3
InChIKeyYJXZNHJPEGPZOW-UHFFFAOYSA-N
XLogP0.78
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.78
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-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane (CID 1422545) is 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane is CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccn1.
What is the InChIKey of 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is YJXZNHJPEGPZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-13(2)14(19(21)22)7-17-9-15(13,20(23)24)10-18(8-14)12(17)11-5-3-4-6-16-11/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane?
6,6-dimethyl-5,7-dinitro-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 333.35 g/mol, XLogP of 0.78, 3 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-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 1422545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).