3-bromo-5-chloro-N-hex-5-ynylbenzamide

C13H13BrClNO — CID 103827024

IUPAC3-bromo-5-chloro-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H13BrClNO/c1-2-3-4-5-6-16-13(17)10-7-11(14)9-12(15)8-10/h1,7-9H,3-6H2,(H,16,17)
InChIKeyZYCAARAOSNIKDK-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.64
Rot. Bonds5

About 3-bromo-5-chloro-N-hex-5-ynylbenzamide

3-bromo-5-chloro-N-hex-5-ynylbenzamide (PubChem CID 103827024) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-hex-5-ynylbenzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-hex-5-ynylbenzamide
PubChem CID103827024
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name3-bromo-5-chloro-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H13BrClNO/c1-2-3-4-5-6-16-13(17)10-7-11(14)9-12(15)8-10/h1,7-9H,3-6H2,(H,16,17)
InChIKeyZYCAARAOSNIKDK-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107342962
N-(4-acetamidobutyl)-3-bromo-5-chlorobenzamide
CID 110609883
3-bromo-N-hex-5-ynyl-5-nitrobenzamide
CID 113267943
3-bromo-5-fluoro-N-pent-4-ynylbenzamide
CID 103708770
3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide
CID 106222478
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
CID 106208113
5-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103709015
N-but-3-ynyl-3-chloro-5-methylbenzamide
CID 81002293
N-(5-bromopentyl)-3,5-dichlorobenzamide
CID 107322072
3-bromo-5-chloro-N-(3-phenoxypropyl)benzamide
CID 107952345
3-bromo-5-chloro-N-(2-methylsulfinylethyl)benzamide
CID 103826990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-hex-5-ynylbenzamide?
The IUPAC name of 3-bromo-5-chloro-N-hex-5-ynylbenzamide (CID 103827024) is 3-bromo-5-chloro-N-hex-5-ynylbenzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-hex-5-ynylbenzamide?
The canonical SMILES for 3-bromo-5-chloro-N-hex-5-ynylbenzamide is C#CCCCCNC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-hex-5-ynylbenzamide?
The InChIKey is ZYCAARAOSNIKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-2-3-4-5-6-16-13(17)10-7-11(14)9-12(15)8-10/h1,7-9H,3-6H2,(H,16,17).
What are the key properties of 3-bromo-5-chloro-N-hex-5-ynylbenzamide?
3-bromo-5-chloro-N-hex-5-ynylbenzamide has a molecular weight of 314.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-hex-5-ynylbenzamide is sourced from PubChem (CID 103827024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).