5-bromo-N-(3,4-dicyanophenyl)pentanamide

C13H12BrN3O — CID 114014947

IUPAC5-bromo-N-(3,4-dicyanophenyl)pentanamide
SMILESN#Cc1ccc(NC(=O)CCCCBr)cc1C#N
InChIInChI=1S/C13H12BrN3O/c14-6-2-1-3-13(18)17-12-5-4-10(8-15)11(7-12)9-16/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyZWBOSRKHSZZHFE-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.93
Rot. Bonds5

About 5-bromo-N-(3,4-dicyanophenyl)pentanamide

5-bromo-N-(3,4-dicyanophenyl)pentanamide (PubChem CID 114014947) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dicyanophenyl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(3,4-dicyanophenyl)pentanamide
PubChem CID114014947
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-bromo-N-(3,4-dicyanophenyl)pentanamide
SMILESN#Cc1ccc(NC(=O)CCCCBr)cc1C#N
InChIInChI=1S/C13H12BrN3O/c14-6-2-1-3-13(18)17-12-5-4-10(8-15)11(7-12)9-16/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyZWBOSRKHSZZHFE-UHFFFAOYSA-N
XLogP2.93
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dicyanophenyl)pentanamide
CID 113240271
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
N-(3,4-dicyanophenyl)acetamide
CID 12938829
3-amino-N-(3,4-dicyanophenyl)-3-methylbutanamide
CID 107790582
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
5-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanamide
CID 107908877
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
7-bromo-N-phenylheptanamide
CID 11266084
5-bromo-N-(4-ethyl-3-nitrophenyl)pentanamide
CID 114014780
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dicyanophenyl)pentanamide?
The IUPAC name of 5-bromo-N-(3,4-dicyanophenyl)pentanamide (CID 114014947) is 5-bromo-N-(3,4-dicyanophenyl)pentanamide.
What is the SMILES notation for 5-bromo-N-(3,4-dicyanophenyl)pentanamide?
The canonical SMILES for 5-bromo-N-(3,4-dicyanophenyl)pentanamide is N#Cc1ccc(NC(=O)CCCCBr)cc1C#N.
What is the InChIKey of 5-bromo-N-(3,4-dicyanophenyl)pentanamide?
The InChIKey is ZWBOSRKHSZZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-6-2-1-3-13(18)17-12-5-4-10(8-15)11(7-12)9-16/h4-5,7H,1-3,6H2,(H,17,18).
What are the key properties of 5-bromo-N-(3,4-dicyanophenyl)pentanamide?
5-bromo-N-(3,4-dicyanophenyl)pentanamide has a molecular weight of 306.16 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dicyanophenyl)pentanamide is sourced from PubChem (CID 114014947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).