6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one

C13H12ClNO2 — CID 639090

IUPAC6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
SMILESCN(C)/C=C/c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C13H12ClNO2/c1-15(2)6-5-10-8-12(16)11-7-9(14)3-4-13(11)17-10/h3-8H,1-2H3/b6-5+
InChIKeyZQSYNDBYBUYZPK-AATRIKPKSA-N
MW249.70 g/mol
LogP2.98
Rot. Bonds2

About 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one

6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one (PubChem CID 639090) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
PubChem CID639090
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
SMILESCN(C)/C=C/c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C13H12ClNO2/c1-15(2)6-5-10-8-12(16)11-7-9(14)3-4-13(11)17-10/h3-8H,1-2H3/b6-5+
InChIKeyZQSYNDBYBUYZPK-AATRIKPKSA-N
XLogP2.98
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
The IUPAC name of 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one (CID 639090) is 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one.
What is the SMILES notation for 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
The canonical SMILES for 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one is CN(C)/C=C/c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
The InChIKey is ZQSYNDBYBUYZPK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-15(2)6-5-10-8-12(16)11-7-9(14)3-4-13(11)17-10/h3-8H,1-2H3/b6-5+.
What are the key properties of 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one?
6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one has a molecular weight of 249.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one is sourced from PubChem (CID 639090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).