5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile

C14H12BrN3O — CID 82708354

IUPAC5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C14H12BrN3O/c1-19-14-4-2-3-12(18-14)9-17-13-6-5-11(15)7-10(13)8-16/h2-7,17H,9H2,1H3
InChIKeyHKWQRSPJKOXZJT-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.34
Rot. Bonds4

About 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile

5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile (PubChem CID 82708354) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile
PubChem CID82708354
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C14H12BrN3O/c1-19-14-4-2-3-12(18-14)9-17-13-6-5-11(15)7-10(13)8-16/h2-7,17H,9H2,1H3
InChIKeyHKWQRSPJKOXZJT-UHFFFAOYSA-N
XLogP3.34
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile (CID 82708354) is 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile is COc1cccc(CNc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile?
The InChIKey is HKWQRSPJKOXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-14-4-2-3-12(18-14)9-17-13-6-5-11(15)7-10(13)8-16/h2-7,17H,9H2,1H3.
What are the key properties of 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile?
5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 82708354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).