N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride

C10H10ClN3 — CID 130011562

IUPACN-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride
SMILESCC/N=C(\Cl)Nc1ccc(C#N)cc1
InChIInChI=1S/C10H10ClN3/c1-2-13-10(11)14-9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyQAAXJOJHSKUBNS-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.58
Rot. Bonds2

About N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride

N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride (PubChem CID 130011562) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride
PubChem CID130011562
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC NameN-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride
SMILESCC/N=C(\Cl)Nc1ccc(C#N)cc1
InChIInChI=1S/C10H10ClN3/c1-2-13-10(11)14-9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyQAAXJOJHSKUBNS-UHFFFAOYSA-N
XLogP2.58
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}

Analyze N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride?
The IUPAC name of N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride (CID 130011562) is N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride.
What is the SMILES notation for N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride?
The canonical SMILES for N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride is CC/N=C(\Cl)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride?
The InChIKey is QAAXJOJHSKUBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-2-13-10(11)14-9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride?
N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride has a molecular weight of 207.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N'-ethylcarbamimidoyl chloride is sourced from PubChem (CID 130011562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).