N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide

C12H7BrClN5 — CID 164565153

IUPACN'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide
SMILESN#Cc1cccc(-c2cnc(/N=C(/N)Br)c(Cl)n2)c1
InChIInChI=1S/C12H7BrClN5/c13-12(16)19-11-10(14)18-9(6-17-11)8-3-1-2-7(4-8)5-15/h1-4,6H,(H2,16,17,19)
InChIKeyFBJIRALPQSGCSJ-UHFFFAOYSA-N
MW336.58 g/mol
LogP3.01
Rot. Bonds2

About N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide

N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide (PubChem CID 164565153) has the molecular formula C12H7BrClN5 and a molecular weight of 336.58 g/mol. Its IUPAC name is N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide.

Molecular Properties

Compound NameN'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide
PubChem CID164565153
Molecular FormulaC12H7BrClN5
Molecular Weight336.58 g/mol
Exact Mass334.96
IUPAC NameN'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide
SMILESN#Cc1cccc(-c2cnc(/N=C(/N)Br)c(Cl)n2)c1
InChIInChI=1S/C12H7BrClN5/c13-12(16)19-11-10(14)18-9(6-17-11)8-3-1-2-7(4-8)5-15/h1-4,6H,(H2,16,17,19)
InChIKeyFBJIRALPQSGCSJ-UHFFFAOYSA-N
XLogP3.01
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide?
The IUPAC name of N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide (CID 164565153) is N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide.
What is the SMILES notation for N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide?
The canonical SMILES for N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide is N#Cc1cccc(-c2cnc(/N=C(/N)Br)c(Cl)n2)c1.
What is the InChIKey of N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide?
The InChIKey is FBJIRALPQSGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN5/c13-12(16)19-11-10(14)18-9(6-17-11)8-3-1-2-7(4-8)5-15/h1-4,6H,(H2,16,17,19).
What are the key properties of N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide?
N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide has a molecular weight of 336.58 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-5-(3-cyanophenyl)pyrazin-2-yl]carbamimidoyl bromide is sourced from PubChem (CID 164565153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).