N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine

C13H11BrN2 — CID 727413

IUPACN-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine
SMILESCc1ccc(/N=C/c2cccnc2)cc1Br
InChIInChI=1S/C13H11BrN2/c1-10-4-5-12(7-13(10)14)16-9-11-3-2-6-15-8-11/h2-9H,1H3/b16-9+
InChIKeyJDHXNLMIRPSVLI-CXUHLZMHSA-N
MW275.15 g/mol
LogP3.90
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine

N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine (PubChem CID 727413) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine
PubChem CID727413
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC NameN-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine
SMILESCc1ccc(/N=C/c2cccnc2)cc1Br
InChIInChI=1S/C13H11BrN2/c1-10-4-5-12(7-13(10)14)16-9-11-3-2-6-15-8-11/h2-9H,1H3/b16-9+
InChIKeyJDHXNLMIRPSVLI-CXUHLZMHSA-N
XLogP3.90
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine (CID 727413) is N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine is Cc1ccc(/N=C/c2cccnc2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine?
The InChIKey is JDHXNLMIRPSVLI-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-10-4-5-12(7-13(10)14)16-9-11-3-2-6-15-8-11/h2-9H,1H3/b16-9+.
What are the key properties of N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine?
N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine has a molecular weight of 275.15 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-1-pyridin-3-ylmethanimine is sourced from PubChem (CID 727413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).