4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile

C11H11ClN2 — CID 107898756

IUPAC4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
SMILESC/C=C/CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H11ClN2/c1-2-3-6-14-10-5-4-9(8-13)11(12)7-10/h2-5,7,14H,6H2,1H3/b3-2+
InChIKeyOQWJSQXMJLAEDQ-NSCUHMNNSA-N
MW206.68 g/mol
LogP3.20
Rot. Bonds3

About 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile

4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile (PubChem CID 107898756) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
PubChem CID107898756
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
SMILESC/C=C/CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H11ClN2/c1-2-3-6-14-10-5-4-9(8-13)11(12)7-10/h2-5,7,14H,6H2,1H3/b3-2+
InChIKeyOQWJSQXMJLAEDQ-NSCUHMNNSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
N-[(E)-but-2-enyl]-4-chloroaniline
CID 10821279
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43348060
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 63540083
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile (CID 107898756) is 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile is C/C=C/CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile?
The InChIKey is OQWJSQXMJLAEDQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-2-3-6-14-10-5-4-9(8-13)11(12)7-10/h2-5,7,14H,6H2,1H3/b3-2+.
What are the key properties of 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile?
4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile has a molecular weight of 206.68 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 107898756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).