N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine

C18H14ClN3 — CID 135417398

IUPACN-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine
SMILESCN1/C(=N/c2ccccc2Cl)Nc2cccc3cccc1c23
InChIInChI=1S/C18H14ClN3/c1-22-16-11-5-7-12-6-4-10-15(17(12)16)21-18(22)20-14-9-3-2-8-13(14)19/h2-11H,1H3,(H,20,21)
InChIKeyPQYHRZFHAVEUAJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP5.04
Rot. Bonds1

About N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine

N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine (PubChem CID 135417398) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine
PubChem CID135417398
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC NameN-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine
SMILESCN1/C(=N/c2ccccc2Cl)Nc2cccc3cccc1c23
InChIInChI=1S/C18H14ClN3/c1-22-16-11-5-7-12-6-4-10-15(17(12)16)21-18(22)20-14-9-3-2-8-13(14)19/h2-11H,1H3,(H,20,21)
InChIKeyPQYHRZFHAVEUAJ-UHFFFAOYSA-N
XLogP5.04
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.78
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine?
The IUPAC name of N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine (CID 135417398) is N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine.
What is the SMILES notation for N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine?
The canonical SMILES for N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine is CN1/C(=N/c2ccccc2Cl)Nc2cccc3cccc1c23.
What is the InChIKey of N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine?
The InChIKey is PQYHRZFHAVEUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3/c1-22-16-11-5-7-12-6-4-10-15(17(12)16)21-18(22)20-14-9-3-2-8-13(14)19/h2-11H,1H3,(H,20,21).
What are the key properties of N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine?
N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine has a molecular weight of 307.78 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-methyl-1H-perimidin-2-imine is sourced from PubChem (CID 135417398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).