3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile

C13H10BrN3 — CID 62103790

IUPAC3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ncccc1Br
InChIInChI=1S/C13H10BrN3/c1-9-4-5-10(8-15)7-12(9)17-13-11(14)3-2-6-16-13/h2-7H,1H3,(H,16,17)
InChIKeyQFWQECFVZVVYCW-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.77
Rot. Bonds2

About 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile

3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile (PubChem CID 62103790) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile
PubChem CID62103790
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ncccc1Br
InChIInChI=1S/C13H10BrN3/c1-9-4-5-10(8-15)7-12(9)17-13-11(14)3-2-6-16-13/h2-7H,1H3,(H,16,17)
InChIKeyQFWQECFVZVVYCW-UHFFFAOYSA-N
XLogP3.77
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile (CID 62103790) is 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ncccc1Br.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile?
The InChIKey is QFWQECFVZVVYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c1-9-4-5-10(8-15)7-12(9)17-13-11(14)3-2-6-16-13/h2-7H,1H3,(H,16,17).
What are the key properties of 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile?
3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 62103790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).