5-chloro-4H-chromen-3-one

C9H7ClO2 — CID 59606740

IUPAC5-chloro-4H-chromen-3-one
SMILESO=C1COc2cccc(Cl)c2C1
InChIInChI=1S/C9H7ClO2/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3H,4-5H2
InChIKeyYOCVKDPBFDTESD-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.84
Rot. Bonds

About 5-chloro-4H-chromen-3-one

5-chloro-4H-chromen-3-one (PubChem CID 59606740) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is 5-chloro-4H-chromen-3-one.

Molecular Properties

Compound Name5-chloro-4H-chromen-3-one
PubChem CID59606740
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name5-chloro-4H-chromen-3-one
SMILESO=C1COc2cccc(Cl)c2C1
InChIInChI=1S/C9H7ClO2/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3H,4-5H2
InChIKeyYOCVKDPBFDTESD-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-2H-1-benzopyran-3-one
CID 11137321
2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
CID 16755387
3-[(E)-(2-chlorophenyl)methylidene]-2,3-dihydro-4H-chromen-4-one
CID 1550198
5,7-dichloro-3,4-dihydro-2H-1-benzopyran-4-one
CID 12664409
4-Chloro-3(2H)-benzofuranone
CID 22150136
8-fluoro-3,4-dihydro-2H-1-benzopyran-3-one
CID 82597037
2-chloro-1-(3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-one
CID 154199414
(E)-1-(2-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-en-1-one
CID 155550679
(R)-2-chloro-1-(6-fluorochroman-2-yl)ethanone
CID 71533795
1-Chloro-9H-xanthen-9-one
CID 12491596
2-(3-Chlorophenoxy)-1-phenyl-ethanone
CID 13284250
2-Chromanecarbonyl chloride
CID 2794583

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4H-chromen-3-one?
The IUPAC name of 5-chloro-4H-chromen-3-one (CID 59606740) is 5-chloro-4H-chromen-3-one.
What is the SMILES notation for 5-chloro-4H-chromen-3-one?
The canonical SMILES for 5-chloro-4H-chromen-3-one is O=C1COc2cccc(Cl)c2C1.
What is the InChIKey of 5-chloro-4H-chromen-3-one?
The InChIKey is YOCVKDPBFDTESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3H,4-5H2.
What are the key properties of 5-chloro-4H-chromen-3-one?
5-chloro-4H-chromen-3-one has a molecular weight of 182.61 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4H-chromen-3-one is sourced from PubChem (CID 59606740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).