N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride

C10H13ClN2 — CID 167223338

IUPACN'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride
SMILESC/C=C(\N=C(\N)Cl)C1=CCCC=C1
InChIInChI=1S/C10H13ClN2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h2,4,6-7H,3,5H2,1H3,(H2,12,13)/b9-2-
InChIKeyWOWJRRLVWQSKLJ-MBXJOHMKSA-N
MW196.68 g/mol
LogP2.72
Rot. Bonds2

About N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride

N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride (PubChem CID 167223338) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride
PubChem CID167223338
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC NameN'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride
SMILESC/C=C(\N=C(\N)Cl)C1=CCCC=C1
InChIInChI=1S/C10H13ClN2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h2,4,6-7H,3,5H2,1H3,(H2,12,13)/b9-2-
InChIKeyWOWJRRLVWQSKLJ-MBXJOHMKSA-N
XLogP2.72
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride?
The IUPAC name of N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride (CID 167223338) is N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride?
The canonical SMILES for N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride is C/C=C(\N=C(\N)Cl)C1=CCCC=C1.
What is the InChIKey of N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride?
The InChIKey is WOWJRRLVWQSKLJ-MBXJOHMKSA-N. The full InChI is InChI=1S/C10H13ClN2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h2,4,6-7H,3,5H2,1H3,(H2,12,13)/b9-2-.
What are the key properties of N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride?
N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride has a molecular weight of 196.68 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride is sourced from PubChem (CID 167223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).