N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide

C15H14BrN3O — CID 116784504

IUPACN-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
SMILESCC(C)C(C#N)C(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C15H14BrN3O/c1-9(2)12(7-17)15(20)19-13-5-3-4-10-6-11(16)8-18-14(10)13/h3-6,8-9,12H,1-2H3,(H,19,20)
InChIKeyVHFDMNSVJIJVGV-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.73
Rot. Bonds3

About N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide

N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide (PubChem CID 116784504) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
PubChem CID116784504
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC NameN-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
SMILESCC(C)C(C#N)C(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C15H14BrN3O/c1-9(2)12(7-17)15(20)19-13-5-3-4-10-6-11(16)8-18-14(10)13/h3-6,8-9,12H,1-2H3,(H,19,20)
InChIKeyVHFDMNSVJIJVGV-UHFFFAOYSA-N
XLogP3.73
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide?
The IUPAC name of N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide (CID 116784504) is N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide.
What is the SMILES notation for N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide?
The canonical SMILES for N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide is CC(C)C(C#N)C(=O)Nc1cccc2cc(Br)cnc12.
What is the InChIKey of N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide?
The InChIKey is VHFDMNSVJIJVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-9(2)12(7-17)15(20)19-13-5-3-4-10-6-11(16)8-18-14(10)13/h3-6,8-9,12H,1-2H3,(H,19,20).
What are the key properties of N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide?
N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide has a molecular weight of 332.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide is sourced from PubChem (CID 116784504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).