(3-chlorophenyl) N'-cyanocarbamimidate

C8H6ClN3O — CID 130016527

IUPAC(3-chlorophenyl) N'-cyanocarbamimidate
SMILESN#C/N=C(\N)Oc1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3O/c9-6-2-1-3-7(4-6)13-8(11)12-5-10/h1-4H,(H2,11,12)
InChIKeyQRHFIMCSWPRPQN-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.51
Rot. Bonds1

About (3-chlorophenyl) N'-cyanocarbamimidate

(3-chlorophenyl) N'-cyanocarbamimidate (PubChem CID 130016527) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is (3-chlorophenyl) N'-cyanocarbamimidate.

Molecular Properties

Compound Name(3-chlorophenyl) N'-cyanocarbamimidate
PubChem CID130016527
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name(3-chlorophenyl) N'-cyanocarbamimidate
SMILESN#C/N=C(\N)Oc1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3O/c9-6-2-1-3-7(4-6)13-8(11)12-5-10/h1-4H,(H2,11,12)
InChIKeyQRHFIMCSWPRPQN-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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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) N'-cyanocarbamimidate?
The IUPAC name of (3-chlorophenyl) N'-cyanocarbamimidate (CID 130016527) is (3-chlorophenyl) N'-cyanocarbamimidate.
What is the SMILES notation for (3-chlorophenyl) N'-cyanocarbamimidate?
The canonical SMILES for (3-chlorophenyl) N'-cyanocarbamimidate is N#C/N=C(\N)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) N'-cyanocarbamimidate?
The InChIKey is QRHFIMCSWPRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-6-2-1-3-7(4-6)13-8(11)12-5-10/h1-4H,(H2,11,12).
What are the key properties of (3-chlorophenyl) N'-cyanocarbamimidate?
(3-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 (3-chlorophenyl) N'-cyanocarbamimidate is sourced from PubChem (CID 130016527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).