4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile

C13H10BrN3 — CID 112581776

IUPAC4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C13H10BrN3/c14-13-3-1-2-12(17-13)9-16-11-6-4-10(8-15)5-7-11/h1-7,16H,9H2
InChIKeyQIJSPQUNOQQEPL-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.33
Rot. Bonds3

About 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile

4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile (PubChem CID 112581776) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
PubChem CID112581776
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C13H10BrN3/c14-13-3-1-2-12(17-13)9-16-11-6-4-10(8-15)5-7-11/h1-7,16H,9H2
InChIKeyQIJSPQUNOQQEPL-UHFFFAOYSA-N
XLogP3.33
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.33
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

2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
CID 112581828
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693
4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
CID 112581748
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
CID 112582027
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]-2-methoxyacetamide
CID 115937980
N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine
CID 113357969
4-[(6-bromo-2-pyridinyl)methylamino]-N-cyclopropylbenzamide
CID 115937911
propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
CID 115937833
N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline
CID 112581707

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile (CID 112581776) is 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile is N#Cc1ccc(NCc2cccc(Br)n2)cc1.
What is the InChIKey of 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile?
The InChIKey is QIJSPQUNOQQEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-13-3-1-2-12(17-13)9-16-11-6-4-10(8-15)5-7-11/h1-7,16H,9H2.
What are the key properties of 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile?
4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 112581776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).