3-bromo-4-(1-cyanopropylamino)benzonitrile

C11H10BrN3 — CID 107789621

IUPAC3-bromo-4-(1-cyanopropylamino)benzonitrile
SMILESCCC(C#N)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrN3/c1-2-9(7-14)15-11-4-3-8(6-13)5-10(11)12/h3-5,9,15H,2H2,1H3
InChIKeyDIHHYFVMHKFNQE-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.03
Rot. Bonds3

About 3-bromo-4-(1-cyanopropylamino)benzonitrile

3-bromo-4-(1-cyanopropylamino)benzonitrile (PubChem CID 107789621) has the molecular formula C11H10BrN3 and a molecular weight of 264.13 g/mol. Its IUPAC name is 3-bromo-4-(1-cyanopropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(1-cyanopropylamino)benzonitrile
PubChem CID107789621
Molecular FormulaC11H10BrN3
Molecular Weight264.13 g/mol
Exact Mass263.01
IUPAC Name3-bromo-4-(1-cyanopropylamino)benzonitrile
SMILESCCC(C#N)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrN3/c1-2-9(7-14)15-11-4-3-8(6-13)5-10(11)12/h3-5,9,15H,2H2,1H3
InChIKeyDIHHYFVMHKFNQE-UHFFFAOYSA-N
XLogP3.03
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
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3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
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(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
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N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
2-(2-bromo-5-chloro-4-methylanilino)butanenitrile
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2-(2,4-dibromo-5-methoxyanilino)butanenitrile
CID 103412775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-cyanopropylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(1-cyanopropylamino)benzonitrile (CID 107789621) is 3-bromo-4-(1-cyanopropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(1-cyanopropylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(1-cyanopropylamino)benzonitrile is CCC(C#N)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(1-cyanopropylamino)benzonitrile?
The InChIKey is DIHHYFVMHKFNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3/c1-2-9(7-14)15-11-4-3-8(6-13)5-10(11)12/h3-5,9,15H,2H2,1H3.
What are the key properties of 3-bromo-4-(1-cyanopropylamino)benzonitrile?
3-bromo-4-(1-cyanopropylamino)benzonitrile has a molecular weight of 264.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-cyanopropylamino)benzonitrile is sourced from PubChem (CID 107789621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).