5-bromo-2-(propylamino)benzonitrile

C10H11BrN2 — CID 82708560

IUPAC5-bromo-2-(propylamino)benzonitrile
SMILESCCCNc1ccc(Br)cc1C#N
InChIInChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6,13H,2,5H2,1H3
InChIKeyXIOWOJIUDDNCBN-UHFFFAOYSA-N
MW239.12 g/mol
LogP3.14
Rot. Bonds3

About 5-bromo-2-(propylamino)benzonitrile

5-bromo-2-(propylamino)benzonitrile (PubChem CID 82708560) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 5-bromo-2-(propylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(propylamino)benzonitrile
PubChem CID82708560
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name5-bromo-2-(propylamino)benzonitrile
SMILESCCCNc1ccc(Br)cc1C#N
InChIInChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6,13H,2,5H2,1H3
InChIKeyXIOWOJIUDDNCBN-UHFFFAOYSA-N
XLogP3.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(propylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(propylamino)benzonitrile (CID 82708560) is 5-bromo-2-(propylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(propylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(propylamino)benzonitrile is CCCNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(propylamino)benzonitrile?
The InChIKey is XIOWOJIUDDNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6,13H,2,5H2,1H3.
What are the key properties of 5-bromo-2-(propylamino)benzonitrile?
5-bromo-2-(propylamino)benzonitrile has a molecular weight of 239.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(propylamino)benzonitrile is sourced from PubChem (CID 82708560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).