N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide

C12H12BrClN2O — CID 107620353

IUPACN-(4-bromo-3-chlorophenyl)-2-cyanopentanamide
SMILESCCCC(C#N)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/c1-2-3-8(7-15)12(17)16-9-4-5-10(13)11(14)6-9/h4-6,8H,2-3H2,1H3,(H,16,17)
InChIKeyYFRVXNWRXYITHY-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.98
Rot. Bonds4

About N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide

N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide (PubChem CID 107620353) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-cyanopentanamide
PubChem CID107620353
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-cyanopentanamide
SMILESCCCC(C#N)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/c1-2-3-8(7-15)12(17)16-9-4-5-10(13)11(14)6-9/h4-6,8H,2-3H2,1H3,(H,16,17)
InChIKeyYFRVXNWRXYITHY-UHFFFAOYSA-N
XLogP3.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide (CID 107620353) is N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide is CCCC(C#N)C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide?
The InChIKey is YFRVXNWRXYITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-2-3-8(7-15)12(17)16-9-4-5-10(13)11(14)6-9/h4-6,8H,2-3H2,1H3,(H,16,17).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide?
N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide has a molecular weight of 315.60 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-cyanopentanamide is sourced from PubChem (CID 107620353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).