4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride

C16H19ClN2O2 — CID 12842144

IUPAC4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(/C=C/C(=O)CCN2CCOCC2)cc1
InChIInChI=1S/C16H18N2O2.ClH/c17-13-15-3-1-14(2-4-15)5-6-16(19)7-8-18-9-11-20-12-10-18;/h1-6H,7-12H2;1H/b6-5+;
InChIKeyPQTPGJUPAUZCNG-IPZCTEOASA-N
MW306.79 g/mol
LogP2.28
Rot. Bonds5

About 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride

4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride (PubChem CID 12842144) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride
PubChem CID12842144
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(/C=C/C(=O)CCN2CCOCC2)cc1
InChIInChI=1S/C16H18N2O2.ClH/c17-13-15-3-1-14(2-4-15)5-6-16(19)7-8-18-9-11-20-12-10-18;/h1-6H,7-12H2;1H/b6-5+;
InChIKeyPQTPGJUPAUZCNG-IPZCTEOASA-N
XLogP2.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride (CID 12842144) is 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(/C=C/C(=O)CCN2CCOCC2)cc1.
What is the InChIKey of 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride?
The InChIKey is PQTPGJUPAUZCNG-IPZCTEOASA-N. The full InChI is InChI=1S/C16H18N2O2.ClH/c17-13-15-3-1-14(2-4-15)5-6-16(19)7-8-18-9-11-20-12-10-18;/h1-6H,7-12H2;1H/b6-5+;.
What are the key properties of 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride?
4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride has a molecular weight of 306.79 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride is sourced from PubChem (CID 12842144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).