3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile

C11H11ClN2 — CID 81430821

IUPAC3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
SMILESN#Cc1cccc(NC/C=C/CCl)c1
InChIInChI=1S/C11H11ClN2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h1-5,8,14H,6-7H2/b2-1+
InChIKeyAHLINYZNQXNALZ-OWOJBTEDSA-N
MW206.68 g/mol
LogP2.77
Rot. Bonds4

About 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile

3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile (PubChem CID 81430821) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
PubChem CID81430821
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
SMILESN#Cc1cccc(NC/C=C/CCl)c1
InChIInChI=1S/C11H11ClN2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h1-5,8,14H,6-7H2/b2-1+
InChIKeyAHLINYZNQXNALZ-OWOJBTEDSA-N
XLogP2.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
3-(4-aminobutylamino)benzonitrile
CID 94253346
3-(sulfanylamino)benzonitrile
CID 142255367
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
CID 107899724
3-(pent-4-ynylamino)benzonitrile
CID 115871888
3-hydrazinylbenzonitrile chloride
CID 18677448
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
The IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile (CID 81430821) is 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile.
What is the SMILES notation for 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
The canonical SMILES for 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile is N#Cc1cccc(NC/C=C/CCl)c1.
What is the InChIKey of 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
The InChIKey is AHLINYZNQXNALZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h1-5,8,14H,6-7H2/b2-1+.
What are the key properties of 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile is sourced from PubChem (CID 81430821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).