4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one

C8H7N5O — CID 141208367

IUPAC4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
SMILESCc1nc2ncc3[nH]c(=O)[nH]c3c2[nH]1
InChIInChI=1S/C8H7N5O/c1-3-10-6-5-4(12-8(14)13-5)2-9-7(6)11-3/h2H,1H3,(H,9,10,11)(H2,12,13,14)
InChIKeyXDZMWMCWLVEBFX-UHFFFAOYSA-N
MW189.18 g/mol
LogP0.44
Rot. Bonds

About 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one

4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one (PubChem CID 141208367) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one.

Molecular Properties

Compound Name4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
PubChem CID141208367
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
SMILESCc1nc2ncc3[nH]c(=O)[nH]c3c2[nH]1
InChIInChI=1S/C8H7N5O/c1-3-10-6-5-4(12-8(14)13-5)2-9-7(6)11-3/h2H,1H3,(H,9,10,11)(H2,12,13,14)
InChIKeyXDZMWMCWLVEBFX-UHFFFAOYSA-N
XLogP0.44
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one with MolForge

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Related Compounds

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CID 135449674
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6-bromo-2-methyl-3H-pteridin-4-one
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2,8-dimethyl-7H-purine;propane
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6-chloro-2-methyl-1H-imidazo[4,5-b]pyridine
CID 18526616
(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)hydrazine
CID 45120675
1,2,8-trimethyl-7H-purin-6-one
CID 20676688
2,7-dimethyl-3H-pteridin-4-one
CID 135822589
4-ethyl-1,3-dihydroimidazo[4,5-d]pyridazin-2-one
CID 167283835
methane;2-methyl-1,7-dihydropurin-6-one;7H-purin-6-amine
CID 159357752
6-(2-iodopropan-2-yl)-2-methyl-1H-imidazo[4,5-b]pyridine
CID 155136336
8-methyl-1-pyridin-4-yl-7H-purin-6-one
CID 142544814

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
The IUPAC name of 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one (CID 141208367) is 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one.
What is the SMILES notation for 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
The canonical SMILES for 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one is Cc1nc2ncc3[nH]c(=O)[nH]c3c2[nH]1.
What is the InChIKey of 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
The InChIKey is XDZMWMCWLVEBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c1-3-10-6-5-4(12-8(14)13-5)2-9-7(6)11-3/h2H,1H3,(H,9,10,11)(H2,12,13,14).
What are the key properties of 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one has a molecular weight of 189.18 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one is sourced from PubChem (CID 141208367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).