N-(5-bromopentan-2-yl)-4-cyanobenzamide

C13H15BrN2O — CID 114316388

IUPACN-(5-bromopentan-2-yl)-4-cyanobenzamide
SMILESCC(CCCBr)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15BrN2O/c1-10(3-2-8-14)16-13(17)12-6-4-11(9-15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyZZHRQRCEVQLTHG-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.85
Rot. Bonds5

About N-(5-bromopentan-2-yl)-4-cyanobenzamide

N-(5-bromopentan-2-yl)-4-cyanobenzamide (PubChem CID 114316388) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-4-cyanobenzamide
PubChem CID114316388
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC NameN-(5-bromopentan-2-yl)-4-cyanobenzamide
SMILESCC(CCCBr)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15BrN2O/c1-10(3-2-8-14)16-13(17)12-6-4-11(9-15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyZZHRQRCEVQLTHG-UHFFFAOYSA-N
XLogP2.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
4-cyano-N-[5-(diethylamino)pentan-2-yl]benzamide
CID 24708648
N-(5-bromopentan-2-yl)-4-chlorobenzamide
CID 114316555
4-cyano-N-[(2S)-4-(furan-2-yl)butan-2-yl]benzamide
CID 9141737
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
CID 91237344
N-(4-bromobutan-2-yl)-4-methylbenzamide
CID 83180516
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
N-(5-bromopentan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 114316446
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-4-cyanobenzamide?
The IUPAC name of N-(5-bromopentan-2-yl)-4-cyanobenzamide (CID 114316388) is N-(5-bromopentan-2-yl)-4-cyanobenzamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-4-cyanobenzamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-4-cyanobenzamide is CC(CCCBr)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(5-bromopentan-2-yl)-4-cyanobenzamide?
The InChIKey is ZZHRQRCEVQLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10(3-2-8-14)16-13(17)12-6-4-11(9-15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,16,17).
What are the key properties of N-(5-bromopentan-2-yl)-4-cyanobenzamide?
N-(5-bromopentan-2-yl)-4-cyanobenzamide has a molecular weight of 295.18 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-4-cyanobenzamide is sourced from PubChem (CID 114316388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).