N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride

C5H10ClN3 — CID 165133909

IUPACN'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride
SMILESC/C(N)=C(C)/N=C(/N)Cl
InChIInChI=1S/C5H10ClN3/c1-3(7)4(2)9-5(6)8/h7H2,1-2H3,(H2,8,9)/b4-3-
InChIKeyMCJLXVUBMGMMDR-ARJAWSKDSA-N
MW147.61 g/mol
LogP0.75
Rot. Bonds1

About N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride

N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride (PubChem CID 165133909) has the molecular formula C5H10ClN3 and a molecular weight of 147.61 g/mol. Its IUPAC name is N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride
PubChem CID165133909
Molecular FormulaC5H10ClN3
Molecular Weight147.61 g/mol
Exact Mass147.06
IUPAC NameN'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride
SMILESC/C(N)=C(C)/N=C(/N)Cl
InChIInChI=1S/C5H10ClN3/c1-3(7)4(2)9-5(6)8/h7H2,1-2H3,(H2,8,9)/b4-3-
InChIKeyMCJLXVUBMGMMDR-ARJAWSKDSA-N
XLogP0.75
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.61
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(Z)-but-2-en-2-yl]carbamimidoyl chloride
CID 123333180
N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride
CID 146615394
2-[(E)-1-amino-1-chloroprop-1-en-2-yl]guanidine
CID 176918094

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride?
The IUPAC name of N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride (CID 165133909) is N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride?
The canonical SMILES for N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride is C/C(N)=C(C)/N=C(/N)Cl.
What is the InChIKey of N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride?
The InChIKey is MCJLXVUBMGMMDR-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H10ClN3/c1-3(7)4(2)9-5(6)8/h7H2,1-2H3,(H2,8,9)/b4-3-.
What are the key properties of N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride?
N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride has a molecular weight of 147.61 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-aminobut-2-en-2-yl]carbamimidoyl chloride is sourced from PubChem (CID 165133909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).