4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide

C15H14ClN3O — CID 63376390

IUPAC4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide
SMILESCCC(CC#N)NC(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C15H14ClN3O/c1-2-10(7-8-17)18-15(20)14-9-12(16)11-5-3-4-6-13(11)19-14/h3-6,9-10H,2,7H2,1H3,(H,18,20)
InChIKeyCJNYYBVLGXSNEO-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.31
Rot. Bonds4

About 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide

4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide (PubChem CID 63376390) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide
PubChem CID63376390
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide
SMILESCCC(CC#N)NC(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C15H14ClN3O/c1-2-10(7-8-17)18-15(20)14-9-12(16)11-5-3-4-6-13(11)19-14/h3-6,9-10H,2,7H2,1H3,(H,18,20)
InChIKeyCJNYYBVLGXSNEO-UHFFFAOYSA-N
XLogP3.31
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide (CID 63376390) is 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide is CCC(CC#N)NC(=O)c1cc(Cl)c2ccccc2n1.
What is the InChIKey of 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide?
The InChIKey is CJNYYBVLGXSNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-2-10(7-8-17)18-15(20)14-9-12(16)11-5-3-4-6-13(11)19-14/h3-6,9-10H,2,7H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide?
4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide has a molecular weight of 287.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyanobutan-2-yl)quinoline-2-carboxamide is sourced from PubChem (CID 63376390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).