4-(2-ethoxyethylamino)cinnoline-3-carbonitrile

C13H14N4O — CID 64900269

IUPAC4-(2-ethoxyethylamino)cinnoline-3-carbonitrile
SMILESCCOCCNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C13H14N4O/c1-2-18-8-7-15-13-10-5-3-4-6-11(10)16-17-12(13)9-14/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyIPAOXCACTJFBNJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.95
Rot. Bonds5

About 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile

4-(2-ethoxyethylamino)cinnoline-3-carbonitrile (PubChem CID 64900269) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-ethoxyethylamino)cinnoline-3-carbonitrile
PubChem CID64900269
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(2-ethoxyethylamino)cinnoline-3-carbonitrile
SMILESCCOCCNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C13H14N4O/c1-2-18-8-7-15-13-10-5-3-4-6-11(10)16-17-12(13)9-14/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyIPAOXCACTJFBNJ-UHFFFAOYSA-N
XLogP1.95
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile (CID 64900269) is 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile is CCOCCNc1c(C#N)nnc2ccccc12.
What is the InChIKey of 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile?
The InChIKey is IPAOXCACTJFBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-18-8-7-15-13-10-5-3-4-6-11(10)16-17-12(13)9-14/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile?
4-(2-ethoxyethylamino)cinnoline-3-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 64900269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).