N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide

C18H16ClIN2 — CID 174142305

IUPACN-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide
SMILESCC(C)=C(/N=C(\Cl)N=C(I)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16ClIN2/c1-13(2)16(14-9-5-3-6-10-14)21-18(19)22-17(20)15-11-7-4-8-12-15/h3-12H,1-2H3/b21-18+,22-17?
InChIKeyPWKFCLOTGIUWEZ-BEVXEDPUSA-N
MW422.70 g/mol
LogP5.91
Rot. Bonds3

About N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide

N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide (PubChem CID 174142305) has the molecular formula C18H16ClIN2 and a molecular weight of 422.70 g/mol. Its IUPAC name is N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide.

Molecular Properties

Compound NameN-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide
PubChem CID174142305
Molecular FormulaC18H16ClIN2
Molecular Weight422.70 g/mol
Exact Mass422.00
IUPAC NameN-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide
SMILESCC(C)=C(/N=C(\Cl)N=C(I)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16ClIN2/c1-13(2)16(14-9-5-3-6-10-14)21-18(19)22-17(20)15-11-7-4-8-12-15/h3-12H,1-2H3/b21-18+,22-17?
InChIKeyPWKFCLOTGIUWEZ-BEVXEDPUSA-N
XLogP5.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1-phenylprop-1-enyl)-1-phenylethanimine
CID 144645391
[(Z)-1-chloro-2-iodo-2-phenylethenyl]benzene
CID 12555898
acetyl chloride;benzamide
CID 160666659
ethane;N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]ethanimidamide
CID 145436814
acetic acid;N-hydroxybenzenecarboximidoyl chloride
CID 158315171
prop-1-en-2-ylbenzene;silane
CID 174724970
(NE,E)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride
CID 6141172
benzenecarbodithioic acid;rhenium
CID 174694582
ethane;3-methylbut-2-en-2-ylbenzene
CID 91173123
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
(Z)-3-chloro-3-phenylprop-2-enoyl chloride
CID 13053218
1-(benzhydrylideneamino)ethylidenechromium
CID 11463699

Frequently Asked Questions

What is the IUPAC name of N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide?
The IUPAC name of N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide (CID 174142305) is N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide.
What is the SMILES notation for N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide?
The canonical SMILES for N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide is CC(C)=C(/N=C(\Cl)N=C(I)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide?
The InChIKey is PWKFCLOTGIUWEZ-BEVXEDPUSA-N. The full InChI is InChI=1S/C18H16ClIN2/c1-13(2)16(14-9-5-3-6-10-14)21-18(19)22-17(20)15-11-7-4-8-12-15/h3-12H,1-2H3/b21-18+,22-17?.
What are the key properties of N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide?
N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide has a molecular weight of 422.70 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-chloro-N-(2-methyl-1-phenylprop-1-enyl)carbonimidoyl]benzenecarboximidoyl iodide is sourced from PubChem (CID 174142305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).