ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one

C12H19N3O — CID 145047587

IUPACethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
SMILESCC.CN1Cc2c(n3c(nc2=O)CCC3)C1
InChIInChI=1S/C10H13N3O.C2H6/c1-12-5-7-8(6-12)13-4-2-3-9(13)11-10(7)14;1-2/h2-6H2,1H3;1-2H3
InChIKeyXLYKDQBBSGMMHG-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.16
Rot. Bonds

About ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one

ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one (PubChem CID 145047587) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one.

Molecular Properties

Compound Nameethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
PubChem CID145047587
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Nameethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
SMILESCC.CN1Cc2c(n3c(nc2=O)CCC3)C1
InChIInChI=1S/C10H13N3O.C2H6/c1-12-5-7-8(6-12)13-4-2-3-9(13)11-10(7)14;1-2/h2-6H2,1H3;1-2H3
InChIKeyXLYKDQBBSGMMHG-UHFFFAOYSA-N
XLogP1.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one with MolForge

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Related Compounds

3-methyl-4-(trifluoromethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 59284045
2,3-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 67475081
5-Ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 118974124
5-Methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 118974363
5-Tert-butyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 132040866
6-Tert-butyl-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 132040867
4-Tert-butyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
CID 132040868
6-Ethyl-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 132046289
4-Methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
CID 132046752
1,5,8-Triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 145047446
Ethane;5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 145047544
6-Tert-butyl-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one;5-tert-butyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one;methane
CID 158157849

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one?
The IUPAC name of ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one (CID 145047587) is ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one.
What is the SMILES notation for ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one?
The canonical SMILES for ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one is CC.CN1Cc2c(n3c(nc2=O)CCC3)C1.
What is the InChIKey of ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one?
The InChIKey is XLYKDQBBSGMMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O.C2H6/c1-12-5-7-8(6-12)13-4-2-3-9(13)11-10(7)14;1-2/h2-6H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one?
ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one has a molecular weight of 221.30 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one is sourced from PubChem (CID 145047587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).