2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide

C13H12ClN3 — CID 169367803

IUPAC2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cccc(-c2ccncc2)c1
InChIInChI=1S/C13H12ClN3/c14-9-13(15)17-12-3-1-2-11(8-12)10-4-6-16-7-5-10/h1-8H,9H2,(H2,15,17)
InChIKeyPSXBVJMPRIXKBU-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.98
Rot. Bonds3

About 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide

2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide (PubChem CID 169367803) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide
PubChem CID169367803
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cccc(-c2ccncc2)c1
InChIInChI=1S/C13H12ClN3/c14-9-13(15)17-12-3-1-2-11(8-12)10-4-6-16-7-5-10/h1-8H,9H2,(H2,15,17)
InChIKeyPSXBVJMPRIXKBU-UHFFFAOYSA-N
XLogP2.98
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide (CID 169367803) is 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide is N/C(CCl)=N/c1cccc(-c2ccncc2)c1.
What is the InChIKey of 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide?
The InChIKey is PSXBVJMPRIXKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-9-13(15)17-12-3-1-2-11(8-12)10-4-6-16-7-5-10/h1-8H,9H2,(H2,15,17).
What are the key properties of 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide?
2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide has a molecular weight of 245.71 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide is sourced from PubChem (CID 169367803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).