4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile

C13H15ClN2 — CID 163949845

IUPAC4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile
SMILESCC(Cl)C/C=C(\N)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H15ClN2/c1-10(14)2-7-13(16)8-11-3-5-12(9-15)6-4-11/h3-7,10H,2,8,16H2,1H3/b13-7-
InChIKeyRYIZPMUOZBYEIX-QPEQYQDCSA-N
MW234.73 g/mol
LogP2.96
Rot. Bonds4

About 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile

4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile (PubChem CID 163949845) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile
PubChem CID163949845
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile
SMILESCC(Cl)C/C=C(\N)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H15ClN2/c1-10(14)2-7-13(16)8-11-3-5-12(9-15)6-4-11/h3-7,10H,2,8,16H2,1H3/b13-7-
InChIKeyRYIZPMUOZBYEIX-QPEQYQDCSA-N
XLogP2.96
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 115110861
3-[[2-(4-cyanophenyl)acetyl]amino]butanamide
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ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
2-(4-cyanophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
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2-(4-cyanophenyl)-N-(3-methylbut-2-enyl)acetamide
CID 103528203
4-(2-oxobut-3-enyl)benzonitrile
CID 142778035
5-[(Z)-2-aminopent-2-enyl]pyridine-2-carbonitrile
CID 154705906
2-(4-cyanophenyl)-N-(3-ethylpentan-2-yl)acetamide
CID 55259609
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile (CID 163949845) is 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile is CC(Cl)C/C=C(\N)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile?
The InChIKey is RYIZPMUOZBYEIX-QPEQYQDCSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-10(14)2-7-13(16)8-11-3-5-12(9-15)6-4-11/h3-7,10H,2,8,16H2,1H3/b13-7-.
What are the key properties of 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile?
4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-amino-5-chlorohex-2-enyl]benzonitrile is sourced from PubChem (CID 163949845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).