N-(2-azidoethyl)-3-bromo-5-chlorobenzamide

C9H8BrClN4O — CID 107940769

IUPACN-(2-azidoethyl)-3-bromo-5-chlorobenzamide
SMILES[N-]=[N+]=NCCNC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H8BrClN4O/c10-7-3-6(4-8(11)5-7)9(16)13-1-2-14-15-12/h3-5H,1-2H2,(H,13,16)
InChIKeyNQYXVXRFBZOHQF-UHFFFAOYSA-N
MW303.55 g/mol
LogP3.14
Rot. Bonds4

About N-(2-azidoethyl)-3-bromo-5-chlorobenzamide

N-(2-azidoethyl)-3-bromo-5-chlorobenzamide (PubChem CID 107940769) has the molecular formula C9H8BrClN4O and a molecular weight of 303.55 g/mol. Its IUPAC name is N-(2-azidoethyl)-3-bromo-5-chlorobenzamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-3-bromo-5-chlorobenzamide
PubChem CID107940769
Molecular FormulaC9H8BrClN4O
Molecular Weight303.55 g/mol
Exact Mass301.96
IUPAC NameN-(2-azidoethyl)-3-bromo-5-chlorobenzamide
SMILES[N-]=[N+]=NCCNC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H8BrClN4O/c10-7-3-6(4-8(11)5-7)9(16)13-1-2-14-15-12/h3-5H,1-2H2,(H,13,16)
InChIKeyNQYXVXRFBZOHQF-UHFFFAOYSA-N
XLogP3.14
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
3-bromo-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107342962
N-(4-acetamidobutyl)-3-bromo-5-chlorobenzamide
CID 110609883
3-bromo-5-chloro-N-(2-methylsulfinylethyl)benzamide
CID 103826990
3-bromo-5-chloro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 113286145
3-bromo-5-chloro-N-(2-ethylsulfinylethyl)benzamide
CID 103826993
3-bromo-5-chloro-N-[3-(dimethylamino)-3-oxopropyl]benzamide
CID 103826635
3,5-dichloro-N-propylbenzamide
CID 2767298
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
CID 103826754
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
3-bromo-N-(2-butoxyethyl)-5-chlorobenzamide
CID 103826764
3-bromo-5-chloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107940200

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-3-bromo-5-chlorobenzamide?
The IUPAC name of N-(2-azidoethyl)-3-bromo-5-chlorobenzamide (CID 107940769) is N-(2-azidoethyl)-3-bromo-5-chlorobenzamide.
What is the SMILES notation for N-(2-azidoethyl)-3-bromo-5-chlorobenzamide?
The canonical SMILES for N-(2-azidoethyl)-3-bromo-5-chlorobenzamide is [N-]=[N+]=NCCNC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of N-(2-azidoethyl)-3-bromo-5-chlorobenzamide?
The InChIKey is NQYXVXRFBZOHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN4O/c10-7-3-6(4-8(11)5-7)9(16)13-1-2-14-15-12/h3-5H,1-2H2,(H,13,16).
What are the key properties of N-(2-azidoethyl)-3-bromo-5-chlorobenzamide?
N-(2-azidoethyl)-3-bromo-5-chlorobenzamide has a molecular weight of 303.55 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-3-bromo-5-chlorobenzamide is sourced from PubChem (CID 107940769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).