4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile

C10H6ClNO — CID 35767375

IUPAC4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(Cl)=C\C=O)cc1
InChIInChI=1S/C10H6ClNO/c11-10(5-6-13)9-3-1-8(7-12)2-4-9/h1-6H/b10-5+
InChIKeyLSLWZASXPAZZBJ-BJMVGYQFSA-N
MW191.62 g/mol
LogP2.34
Rot. Bonds2

About 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile

4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile (PubChem CID 35767375) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
PubChem CID35767375
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(Cl)=C\C=O)cc1
InChIInChI=1S/C10H6ClNO/c11-10(5-6-13)9-3-1-8(7-12)2-4-9/h1-6H/b10-5+
InChIKeyLSLWZASXPAZZBJ-BJMVGYQFSA-N
XLogP2.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile (CID 35767375) is 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(/C(Cl)=C\C=O)cc1.
What is the InChIKey of 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is LSLWZASXPAZZBJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-10(5-6-13)9-3-1-8(7-12)2-4-9/h1-6H/b10-5+.
What are the key properties of 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 191.62 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 35767375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).