3-butan-2-yl-1H-cinnolin-4-one

C12H14N2O — CID 54104020

IUPAC3-butan-2-yl-1H-cinnolin-4-one
SMILESCCC(C)c1n[nH]c2ccccc2c1=O
InChIInChI=1S/C12H14N2O/c1-3-8(2)11-12(15)9-6-4-5-7-10(9)13-14-11/h4-8H,3H2,1-2H3,(H,13,15)
InChIKeyNCLYUNMYWLSYKM-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.44
Rot. Bonds2

About 3-butan-2-yl-1H-cinnolin-4-one

3-butan-2-yl-1H-cinnolin-4-one (PubChem CID 54104020) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-butan-2-yl-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-1H-cinnolin-4-one
PubChem CID54104020
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-butan-2-yl-1H-cinnolin-4-one
SMILESCCC(C)c1n[nH]c2ccccc2c1=O
InChIInChI=1S/C12H14N2O/c1-3-8(2)11-12(15)9-6-4-5-7-10(9)13-14-11/h4-8H,3H2,1-2H3,(H,13,15)
InChIKeyNCLYUNMYWLSYKM-UHFFFAOYSA-N
XLogP2.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1H-cinnolin-4-one?
The IUPAC name of 3-butan-2-yl-1H-cinnolin-4-one (CID 54104020) is 3-butan-2-yl-1H-cinnolin-4-one.
What is the SMILES notation for 3-butan-2-yl-1H-cinnolin-4-one?
The canonical SMILES for 3-butan-2-yl-1H-cinnolin-4-one is CCC(C)c1n[nH]c2ccccc2c1=O.
What is the InChIKey of 3-butan-2-yl-1H-cinnolin-4-one?
The InChIKey is NCLYUNMYWLSYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-8(2)11-12(15)9-6-4-5-7-10(9)13-14-11/h4-8H,3H2,1-2H3,(H,13,15).
What are the key properties of 3-butan-2-yl-1H-cinnolin-4-one?
3-butan-2-yl-1H-cinnolin-4-one has a molecular weight of 202.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1H-cinnolin-4-one is sourced from PubChem (CID 54104020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).