2-(2-chloroprop-2-enyl)-1-ethylguanidine

C6H12ClN3 — CID 115672456

IUPAC2-(2-chloroprop-2-enyl)-1-ethylguanidine
SMILESC=C(Cl)C/N=C(\N)NCC
InChIInChI=1S/C6H12ClN3/c1-3-9-6(8)10-4-5(2)7/h2-4H2,1H3,(H3,8,9,10)
InChIKeyKHTXSHGSWFSDLP-UHFFFAOYSA-N
MW161.64 g/mol
LogP0.66
Rot. Bonds3

About 2-(2-chloroprop-2-enyl)-1-ethylguanidine

2-(2-chloroprop-2-enyl)-1-ethylguanidine (PubChem CID 115672456) has the molecular formula C6H12ClN3 and a molecular weight of 161.64 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enyl)-1-ethylguanidine.

Molecular Properties

Compound Name2-(2-chloroprop-2-enyl)-1-ethylguanidine
PubChem CID115672456
Molecular FormulaC6H12ClN3
Molecular Weight161.64 g/mol
Exact Mass161.07
IUPAC Name2-(2-chloroprop-2-enyl)-1-ethylguanidine
SMILESC=C(Cl)C/N=C(\N)NCC
InChIInChI=1S/C6H12ClN3/c1-3-9-6(8)10-4-5(2)7/h2-4H2,1H3,(H3,8,9,10)
InChIKeyKHTXSHGSWFSDLP-UHFFFAOYSA-N
XLogP0.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.64
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enyl)-1-ethylguanidine?
The IUPAC name of 2-(2-chloroprop-2-enyl)-1-ethylguanidine (CID 115672456) is 2-(2-chloroprop-2-enyl)-1-ethylguanidine.
What is the SMILES notation for 2-(2-chloroprop-2-enyl)-1-ethylguanidine?
The canonical SMILES for 2-(2-chloroprop-2-enyl)-1-ethylguanidine is C=C(Cl)C/N=C(\N)NCC.
What is the InChIKey of 2-(2-chloroprop-2-enyl)-1-ethylguanidine?
The InChIKey is KHTXSHGSWFSDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3/c1-3-9-6(8)10-4-5(2)7/h2-4H2,1H3,(H3,8,9,10).
What are the key properties of 2-(2-chloroprop-2-enyl)-1-ethylguanidine?
2-(2-chloroprop-2-enyl)-1-ethylguanidine has a molecular weight of 161.64 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enyl)-1-ethylguanidine is sourced from PubChem (CID 115672456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).