2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine

C12H14BrClN8 — CID 157305592

IUPAC2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine
SMILESN#CN/C(N)=N/CCBr.N#CN/C(N)=N/c1cccc(Cl)c1
InChIInChI=1S/C8H7ClN4.C4H7BrN4/c9-6-2-1-3-7(4-6)13-8(11)12-5-10;5-1-2-8-4(7)9-3-6/h1-4H,(H3,11,12,13);1-2H2,(H3,7,8,9)
InChIKeyBCKSFNWCCNRTHT-UHFFFAOYSA-N
MW385.66 g/mol
LogP1.12
Rot. Bonds3

About 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine

2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine (PubChem CID 157305592) has the molecular formula C12H14BrClN8 and a molecular weight of 385.66 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine
PubChem CID157305592
Molecular FormulaC12H14BrClN8
Molecular Weight385.66 g/mol
Exact Mass384.02
IUPAC Name2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine
SMILESN#CN/C(N)=N/CCBr.N#CN/C(N)=N/c1cccc(Cl)c1
InChIInChI=1S/C8H7ClN4.C4H7BrN4/c9-6-2-1-3-7(4-6)13-8(11)12-5-10;5-1-2-8-4(7)9-3-6/h1-4H,(H3,11,12,13);1-2H2,(H3,7,8,9)
InChIKeyBCKSFNWCCNRTHT-UHFFFAOYSA-N
XLogP1.12
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.66
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Imidodicarbonimidic diamide, N-(3-chlorophenyl)-, hydrochloride (1:1)
CID 2730228
N-(3-Chlorophenyl)guanidine
CID 10374840
1-(4-Chlorophenyl)-3-cyanoguanidine
CID 15140
N-(3-Chlorophenyl)imidodicarbonimidic diamide
CID 1354
N-(3-Chlorophenyl)-N'-cyanoguanidine
CID 658719
1-(m-Chlorophenyl)biguanide hydrochloride
CID 10729191
N'-(3-Chlorophenyl)-N,N-dimethylguanidine
CID 3732126
1-(3-Chloro-4-fluorophenyl)biguanide hydrochloride
CID 2729954
1-(3-Chloro-4-fluorophenyl)biguanide
CID 2729955
3-[N-(3-chlorophenyl)carbamimidoyl]-1,1-dimethyl-guanidine
CID 9572056
1-Cyano-2-(2,5-dichlorophenyl)guanidine
CID 2825777
2-[N'-(3-chlorophenyl)carbamimidoyl]-1,1-dimethylguanidine
CID 393738

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine?
The IUPAC name of 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine (CID 157305592) is 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine?
The canonical SMILES for 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine is N#CN/C(N)=N/CCBr.N#CN/C(N)=N/c1cccc(Cl)c1.
What is the InChIKey of 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine?
The InChIKey is BCKSFNWCCNRTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4.C4H7BrN4/c9-6-2-1-3-7(4-6)13-8(11)12-5-10;5-1-2-8-4(7)9-3-6/h1-4H,(H3,11,12,13);1-2H2,(H3,7,8,9).
What are the key properties of 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine?
2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine has a molecular weight of 385.66 g/mol, XLogP of 1.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-cyanoguanidine;2-(3-chlorophenyl)-1-cyanoguanidine is sourced from PubChem (CID 157305592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).