ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C12H20N2O — CID 90999974

IUPACethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCC.CCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C10H14N2O.C2H6/c1-2-9-7-5-3-4-6-8(7)10(13)12-11-9;1-2/h2-6H2,1H3,(H,12,13);1-2H3
InChIKeyMFTOCQWTQQODRA-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.24
Rot. Bonds1

About ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one

ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 90999974) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Nameethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID90999974
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Nameethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCC.CCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C10H14N2O.C2H6/c1-2-9-7-5-3-4-6-8(7)10(13)12-11-9;1-2/h2-6H2,1H3,(H,12,13);1-2H3
InChIKeyMFTOCQWTQQODRA-UHFFFAOYSA-N
XLogP2.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 90999974) is ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CC.CCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MFTOCQWTQQODRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C2H6/c1-2-9-7-5-3-4-6-8(7)10(13)12-11-9;1-2/h2-6H2,1H3,(H,12,13);1-2H3.
What are the key properties of ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 90999974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).