3-cinnolin-4-ylbutan-2-ol

C12H14N2O — CID 63587147

IUPAC3-cinnolin-4-ylbutan-2-ol
SMILESCC(O)C(C)c1cnnc2ccccc12
InChIInChI=1S/C12H14N2O/c1-8(9(2)15)11-7-13-14-12-6-4-3-5-10(11)12/h3-9,15H,1-2H3
InChIKeyNVUGSNCIBUJTNQ-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.11
Rot. Bonds2

About 3-cinnolin-4-ylbutan-2-ol

3-cinnolin-4-ylbutan-2-ol (PubChem CID 63587147) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-cinnolin-4-ylbutan-2-ol.

Molecular Properties

Compound Name3-cinnolin-4-ylbutan-2-ol
PubChem CID63587147
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-cinnolin-4-ylbutan-2-ol
SMILESCC(O)C(C)c1cnnc2ccccc12
InChIInChI=1S/C12H14N2O/c1-8(9(2)15)11-7-13-14-12-6-4-3-5-10(11)12/h3-9,15H,1-2H3
InChIKeyNVUGSNCIBUJTNQ-UHFFFAOYSA-N
XLogP2.11
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cinnolin-4-ylbutan-2-ol?
The IUPAC name of 3-cinnolin-4-ylbutan-2-ol (CID 63587147) is 3-cinnolin-4-ylbutan-2-ol.
What is the SMILES notation for 3-cinnolin-4-ylbutan-2-ol?
The canonical SMILES for 3-cinnolin-4-ylbutan-2-ol is CC(O)C(C)c1cnnc2ccccc12.
What is the InChIKey of 3-cinnolin-4-ylbutan-2-ol?
The InChIKey is NVUGSNCIBUJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8(9(2)15)11-7-13-14-12-6-4-3-5-10(11)12/h3-9,15H,1-2H3.
What are the key properties of 3-cinnolin-4-ylbutan-2-ol?
3-cinnolin-4-ylbutan-2-ol has a molecular weight of 202.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cinnolin-4-ylbutan-2-ol is sourced from PubChem (CID 63587147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).