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

C20H22N4O4 — CID 1421460

IUPAC6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1cccc2ccccc12
InChIInChI=1S/C20H22N4O4/c1-18(2)19(23(25)26)10-21-12-20(18,24(27)28)13-22(11-19)17(21)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,17H,10-13H2,1-2H3
InChIKeyNCXIGJJEHSWJQC-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.54
Rot. Bonds3

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

6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 1421460) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID1421460
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1cccc2ccccc12
InChIInChI=1S/C20H22N4O4/c1-18(2)19(23(25)26)10-21-12-20(18,24(27)28)13-22(11-19)17(21)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,17H,10-13H2,1-2H3
InChIKeyNCXIGJJEHSWJQC-UHFFFAOYSA-N
XLogP2.54
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (CID 1421460) is 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1cccc2ccccc12.
What is the InChIKey of 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is NCXIGJJEHSWJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-18(2)19(23(25)26)10-21-12-20(18,24(27)28)13-22(11-19)17(21)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,17H,10-13H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 382.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 1421460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).