N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride

C4H7Cl2N3 — CID 176917980

IUPACN'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride
SMILESCC(/N=C(/N)Cl)=C(/N)Cl
InChIInChI=1S/C4H7Cl2N3/c1-2(3(5)7)9-4(6)8/h7H2,1H3,(H2,8,9)/b3-2-
InChIKeyQQPSNADBUUGHQY-IHWYPQMZSA-N
MW168.03 g/mol
LogP0.93
Rot. Bonds1

About N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride

N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride (PubChem CID 176917980) has the molecular formula C4H7Cl2N3 and a molecular weight of 168.03 g/mol. Its IUPAC name is N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride
PubChem CID176917980
Molecular FormulaC4H7Cl2N3
Molecular Weight168.03 g/mol
Exact Mass167.00
IUPAC NameN'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride
SMILESCC(/N=C(/N)Cl)=C(/N)Cl
InChIInChI=1S/C4H7Cl2N3/c1-2(3(5)7)9-4(6)8/h7H2,1H3,(H2,8,9)/b3-2-
InChIKeyQQPSNADBUUGHQY-IHWYPQMZSA-N
XLogP0.93
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 50.93
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'}

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Related Compounds

N'-[(Z)-1-chloro-2-fluoroprop-1-enyl]carbamimidoyl chloride
CID 147498087
N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride
CID 89352322
N'-[(E)-1-amino-2-chloroprop-1-enyl]-N-methylidenecarbamimidoyl chloride
CID 173586491
2-[(E)-1-amino-1-chloroprop-1-en-2-yl]guanidine
CID 176918094

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride?
The IUPAC name of N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride (CID 176917980) is N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride?
The canonical SMILES for N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride is CC(/N=C(/N)Cl)=C(/N)Cl.
What is the InChIKey of N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride?
The InChIKey is QQPSNADBUUGHQY-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H7Cl2N3/c1-2(3(5)7)9-4(6)8/h7H2,1H3,(H2,8,9)/b3-2-.
What are the key properties of N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride?
N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride has a molecular weight of 168.03 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-amino-1-chloroprop-1-en-2-yl]carbamimidoyl chloride is sourced from PubChem (CID 176917980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).