ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one

C12H16N2O — CID 143807041

IUPACethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one
SMILESCC.CC1=CC=c2[nH]c(=O)cnc2=CC1
InChIInChI=1S/C10H10N2O.C2H6/c1-7-2-4-8-9(5-3-7)12-10(13)6-11-8;1-2/h3-6H,2H2,1H3,(H,12,13);1-2H3
InChIKeyWDTXTKSUVHWJSH-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.71
Rot. Bonds

About ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one

ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one (PubChem CID 143807041) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one.

Molecular Properties

Compound Nameethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one
PubChem CID143807041
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Nameethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one
SMILESCC.CC1=CC=c2[nH]c(=O)cnc2=CC1
InChIInChI=1S/C10H10N2O.C2H6/c1-7-2-4-8-9(5-3-7)12-10(13)6-11-8;1-2/h3-6H,2H2,1H3,(H,12,13);1-2H3
InChIKeyWDTXTKSUVHWJSH-UHFFFAOYSA-N
XLogP0.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 143759956
6,7-dihydro-1H-quinoxalin-2-one
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CID 144286027
(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane
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CID 145414229

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one?
The IUPAC name of ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one (CID 143807041) is ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one.
What is the SMILES notation for ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one?
The canonical SMILES for ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one is CC.CC1=CC=c2[nH]c(=O)cnc2=CC1.
What is the InChIKey of ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one?
The InChIKey is WDTXTKSUVHWJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C2H6/c1-7-2-4-8-9(5-3-7)12-10(13)6-11-8;1-2/h3-6H,2H2,1H3,(H,12,13);1-2H3.
What are the key properties of ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one?
ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one has a molecular weight of 204.27 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-4,8-dihydrocyclohepta[b]pyrazin-3-one is sourced from PubChem (CID 143807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).