2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile

C11H9ClN2 — CID 114417378

IUPAC2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
SMILESC#CC(C)Nc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H9ClN2/c1-3-8(2)14-11-5-4-10(12)6-9(11)7-13/h1,4-6,8,14H,2H3
InChIKeyRBNSFGJSRKZVAY-UHFFFAOYSA-N
MW204.66 g/mol
LogP2.65
Rot. Bonds2

About 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile

2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile (PubChem CID 114417378) has the molecular formula C11H9ClN2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
PubChem CID114417378
Molecular FormulaC11H9ClN2
Molecular Weight204.66 g/mol
Exact Mass204.05
IUPAC Name2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
SMILESC#CC(C)Nc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H9ClN2/c1-3-8(2)14-11-5-4-10(12)6-9(11)7-13/h1,4-6,8,14H,2H3
InChIKeyRBNSFGJSRKZVAY-UHFFFAOYSA-N
XLogP2.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-2-(2-hydroxypropylamino)benzonitrile
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2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
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2-(4-chloro-2-cyanoanilino)-N-ethylpropanamide
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5-chloro-2-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 62495199
5-chloro-2-(2-propan-2-ylanilino)benzonitrile
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5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
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4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
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5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile?
The IUPAC name of 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile (CID 114417378) is 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile is C#CC(C)Nc1ccc(Cl)cc1C#N.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile?
The InChIKey is RBNSFGJSRKZVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2/c1-3-8(2)14-11-5-4-10(12)6-9(11)7-13/h1,4-6,8,14H,2H3.
What are the key properties of 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile?
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile has a molecular weight of 204.66 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile is sourced from PubChem (CID 114417378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).