(4-chlorophenyl) N'-cyanocarbamimidate

C8H6ClN3O — CID 12870881

IUPAC(4-chlorophenyl) N'-cyanocarbamimidate
SMILESN#C/N=C(\N)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H2,11,12)
InChIKeyXNZYWIKQOBWXIQ-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.51
Rot. Bonds1

About (4-chlorophenyl) N'-cyanocarbamimidate

(4-chlorophenyl) N'-cyanocarbamimidate (PubChem CID 12870881) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is (4-chlorophenyl) N'-cyanocarbamimidate.

Molecular Properties

Compound Name(4-chlorophenyl) N'-cyanocarbamimidate
PubChem CID12870881
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name(4-chlorophenyl) N'-cyanocarbamimidate
SMILESN#C/N=C(\N)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H2,11,12)
InChIKeyXNZYWIKQOBWXIQ-UHFFFAOYSA-N
XLogP1.51
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) N'-cyanocarbamimidate
CID 130016527
1-[(4-chlorophenyl)methylidene]-2-cyanoguanidine
CID 27109231
(NE,1E)-N-[chloro-(4-chlorophenoxy)methylidene]-1-(4-chlorophenoxy)methanehydrazonoyl chloride
CID 11326398
bis(4-chlorophenoxy)methanimine
CID 15716338
[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide
CID 46927856
(4-chlorophenyl) acetate
CID 13410
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
(4-chlorophenyl) 2-aminoethylsulfanylformate
CID 581940
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
1-[(E)-but-2-en-2-yl]oxy-4-chlorobenzene
CID 143390143
(4-chlorophenyl) 2-chloro-2-phenylacetate
CID 139902488
[(E)-1-aminopropan-2-ylideneamino] (4-chlorophenyl) carbonate
CID 58684209

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N'-cyanocarbamimidate?
The IUPAC name of (4-chlorophenyl) N'-cyanocarbamimidate (CID 12870881) is (4-chlorophenyl) N'-cyanocarbamimidate.
What is the SMILES notation for (4-chlorophenyl) N'-cyanocarbamimidate?
The canonical SMILES for (4-chlorophenyl) N'-cyanocarbamimidate is N#C/N=C(\N)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) N'-cyanocarbamimidate?
The InChIKey is XNZYWIKQOBWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H2,11,12).
What are the key properties of (4-chlorophenyl) N'-cyanocarbamimidate?
(4-chlorophenyl) N'-cyanocarbamimidate has a molecular weight of 195.61 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N'-cyanocarbamimidate is sourced from PubChem (CID 12870881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).