1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile

C19H13ClN2O — CID 54432068

IUPAC1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
SMILESN#CC1C=Cc2ccccc2N1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O/c20-16-9-5-14(6-10-16)7-12-19(23)22-17(13-21)11-8-15-3-1-2-4-18(15)22/h1-12,17H
InChIKeyWIDUCAKBSQNCOE-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.31
Rot. Bonds2

About 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile

1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile (PubChem CID 54432068) has the molecular formula C19H13ClN2O and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
PubChem CID54432068
Molecular FormulaC19H13ClN2O
Molecular Weight320.78 g/mol
Exact Mass320.07
IUPAC Name1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
SMILESN#CC1C=Cc2ccccc2N1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O/c20-16-9-5-14(6-10-16)7-12-19(23)22-17(13-21)11-8-15-3-1-2-4-18(15)22/h1-12,17H
InChIKeyWIDUCAKBSQNCOE-UHFFFAOYSA-N
XLogP4.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile (CID 54432068) is 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile is N#CC1C=Cc2ccccc2N1C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
The InChIKey is WIDUCAKBSQNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O/c20-16-9-5-14(6-10-16)7-12-19(23)22-17(13-21)11-8-15-3-1-2-4-18(15)22/h1-12,17H.
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile has a molecular weight of 320.78 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile is sourced from PubChem (CID 54432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).