3-but-2-ynyl-6-chlorochromen-4-one

C13H9ClO2 — CID 10847215

IUPAC3-but-2-ynyl-6-chlorochromen-4-one
SMILESCC#CCc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C13H9ClO2/c1-2-3-4-9-8-16-12-6-5-10(14)7-11(12)13(9)15/h5-8H,4H2,1H3
InChIKeyGXNCXCOWVFDNLG-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.01
Rot. Bonds1

About 3-but-2-ynyl-6-chlorochromen-4-one

3-but-2-ynyl-6-chlorochromen-4-one (PubChem CID 10847215) has the molecular formula C13H9ClO2 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-but-2-ynyl-6-chlorochromen-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-6-chlorochromen-4-one
PubChem CID10847215
Molecular FormulaC13H9ClO2
Molecular Weight232.67 g/mol
Exact Mass232.03
IUPAC Name3-but-2-ynyl-6-chlorochromen-4-one
SMILESCC#CCc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C13H9ClO2/c1-2-3-4-9-8-16-12-6-5-10(14)7-11(12)13(9)15/h5-8H,4H2,1H3
InChIKeyGXNCXCOWVFDNLG-UHFFFAOYSA-N
XLogP3.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(methoxymethyl)-1-benzofuran
CID 117174343
3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
CID 783077
6-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]chromen-4-one
CID 30981055
6-chloro-3-[[cyclopropylmethyl(propyl)amino]methyl]chromen-4-one
CID 3819645
6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one
CID 2846158
(5-chloro-1-benzofuran-3-yl)methanol
CID 3757833
(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7445667
2-(5-chloro-1-benzofuran-3-yl)acetate
CID 9158984
6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one
CID 10870873
5-chloro-3-[(4-methoxyphenoxy)methyl]-1-benzofuran
CID 117174314
5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117174348
6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one
CID 2845997

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-6-chlorochromen-4-one?
The IUPAC name of 3-but-2-ynyl-6-chlorochromen-4-one (CID 10847215) is 3-but-2-ynyl-6-chlorochromen-4-one.
What is the SMILES notation for 3-but-2-ynyl-6-chlorochromen-4-one?
The canonical SMILES for 3-but-2-ynyl-6-chlorochromen-4-one is CC#CCc1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3-but-2-ynyl-6-chlorochromen-4-one?
The InChIKey is GXNCXCOWVFDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO2/c1-2-3-4-9-8-16-12-6-5-10(14)7-11(12)13(9)15/h5-8H,4H2,1H3.
What are the key properties of 3-but-2-ynyl-6-chlorochromen-4-one?
3-but-2-ynyl-6-chlorochromen-4-one has a molecular weight of 232.67 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-6-chlorochromen-4-one is sourced from PubChem (CID 10847215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).