4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one

C12H18N2O — CID 139680115

IUPAC4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESCCCCc1c2c(n[nH]c1=O)CCCC2
InChIInChI=1S/C12H18N2O/c1-2-3-6-10-9-7-4-5-8-11(9)13-14-12(10)15/h2-8H2,1H3,(H,14,15)
InChIKeyYWIWLJINNGTEGC-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.99
Rot. Bonds3

About 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one

4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one (PubChem CID 139680115) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
PubChem CID139680115
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESCCCCc1c2c(n[nH]c1=O)CCCC2
InChIInChI=1S/C12H18N2O/c1-2-3-6-10-9-7-4-5-8-11(9)13-14-12(10)15/h2-8H2,1H3,(H,14,15)
InChIKeyYWIWLJINNGTEGC-UHFFFAOYSA-N
XLogP1.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The IUPAC name of 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one (CID 139680115) is 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one.
What is the SMILES notation for 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The canonical SMILES for 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one is CCCCc1c2c(n[nH]c1=O)CCCC2.
What is the InChIKey of 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The InChIKey is YWIWLJINNGTEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-3-6-10-9-7-4-5-8-11(9)13-14-12(10)15/h2-8H2,1H3,(H,14,15).
What are the key properties of 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one has a molecular weight of 206.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one is sourced from PubChem (CID 139680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).