ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane

C14H22N4O — CID 143393034

IUPACethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane
SMILESCC.CCC.Cn1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C9H8N4O.C3H8.C2H6/c1-13-7-5-2-3-10-8(5)11-4-6(7)12-9(13)14;1-3-2;1-2/h2-4H,1H3,(H,10,11)(H,12,14);3H2,1-2H3;1-2H3
InChIKeyXXOWBNAQWWWYMN-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.19
Rot. Bonds

About ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane

ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane (PubChem CID 143393034) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane.

Molecular Properties

Compound Nameethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane
PubChem CID143393034
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Nameethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane
SMILESCC.CCC.Cn1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C9H8N4O.C3H8.C2H6/c1-13-7-5-2-3-10-8(5)11-4-6(7)12-9(13)14;1-3-2;1-2/h2-4H,1H3,(H,10,11)(H,12,14);3H2,1-2H3;1-2H3
InChIKeyXXOWBNAQWWWYMN-UHFFFAOYSA-N
XLogP3.19
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane?
The IUPAC name of ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane (CID 143393034) is ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane.
What is the SMILES notation for ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane?
The canonical SMILES for ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane is CC.CCC.Cn1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane?
The InChIKey is XXOWBNAQWWWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O.C3H8.C2H6/c1-13-7-5-2-3-10-8(5)11-4-6(7)12-9(13)14;1-3-2;1-2/h2-4H,1H3,(H,10,11)(H,12,14);3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane?
ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane has a molecular weight of 262.36 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane is sourced from PubChem (CID 143393034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).