3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile

C13H9BrClN3 — CID 113353612

IUPAC3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cnc(Cl)c(Br)c2)c1
InChIInChI=1S/C13H9BrClN3/c14-12-5-11(8-18-13(12)15)17-7-10-3-1-2-9(4-10)6-16/h1-5,8,17H,7H2
InChIKeyNSINKPJHZAJWHS-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.98
Rot. Bonds3

About 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile

3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile (PubChem CID 113353612) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
PubChem CID113353612
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cnc(Cl)c(Br)c2)c1
InChIInChI=1S/C13H9BrClN3/c14-12-5-11(8-18-13(12)15)17-7-10-3-1-2-9(4-10)6-16/h1-5,8,17H,7H2
InChIKeyNSINKPJHZAJWHS-UHFFFAOYSA-N
XLogP3.98
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107143611
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine
CID 103930523
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
CID 79840330
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzamide
CID 75446192

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile (CID 113353612) is 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile is N#Cc1cccc(CNc2cnc(Cl)c(Br)c2)c1.
What is the InChIKey of 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is NSINKPJHZAJWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-12-5-11(8-18-13(12)15)17-7-10-3-1-2-9(4-10)6-16/h1-5,8,17H,7H2.
What are the key properties of 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile?
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 322.59 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 113353612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).