6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile

C18H9Cl2NO2 — CID 54585180

IUPAC6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccccc2Cl)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H9Cl2NO2/c19-12-6-8-17-14(9-12)13(15(10-21)18(22)23-17)7-5-11-3-1-2-4-16(11)20/h1-9H/b7-5+
InChIKeyVXYMEBNKQXLRHP-FNORWQNLSA-N
MW342.18 g/mol
LogP5.14
Rot. Bonds2

About 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile

6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 54585180) has the molecular formula C18H9Cl2NO2 and a molecular weight of 342.18 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID54585180
Molecular FormulaC18H9Cl2NO2
Molecular Weight342.18 g/mol
Exact Mass341.00
IUPAC Name6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccccc2Cl)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H9Cl2NO2/c19-12-6-8-17-14(9-12)13(15(10-21)18(22)23-17)7-5-11-3-1-2-4-16(11)20/h1-9H/b7-5+
InChIKeyVXYMEBNKQXLRHP-FNORWQNLSA-N
XLogP5.14
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.18
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 54585180) is 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is N#Cc1c(/C=C/c2ccccc2Cl)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is VXYMEBNKQXLRHP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H9Cl2NO2/c19-12-6-8-17-14(9-12)13(15(10-21)18(22)23-17)7-5-11-3-1-2-4-16(11)20/h1-9H/b7-5+.
What are the key properties of 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 342.18 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54585180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).