4-(chloromethyl)-5,7-dihydroxychromen-2-one

C10H7ClO4 — CID 11379152

IUPAC4-(chloromethyl)-5,7-dihydroxychromen-2-one
SMILESO=c1cc(CCl)c2c(O)cc(O)cc2o1
InChIInChI=1S/C10H7ClO4/c11-4-5-1-9(14)15-8-3-6(12)2-7(13)10(5)8/h1-3,12-13H,4H2
InChIKeySMMCGQQUJPNVBJ-UHFFFAOYSA-N
MW226.61 g/mol
LogP1.94
Rot. Bonds1

About 4-(chloromethyl)-5,7-dihydroxychromen-2-one

4-(chloromethyl)-5,7-dihydroxychromen-2-one (PubChem CID 11379152) has the molecular formula C10H7ClO4 and a molecular weight of 226.61 g/mol. Its IUPAC name is 4-(chloromethyl)-5,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-5,7-dihydroxychromen-2-one
PubChem CID11379152
Molecular FormulaC10H7ClO4
Molecular Weight226.61 g/mol
Exact Mass226.00
IUPAC Name4-(chloromethyl)-5,7-dihydroxychromen-2-one
SMILESO=c1cc(CCl)c2c(O)cc(O)cc2o1
InChIInChI=1S/C10H7ClO4/c11-4-5-1-9(14)15-8-3-6(12)2-7(13)10(5)8/h1-3,12-13H,4H2
InChIKeySMMCGQQUJPNVBJ-UHFFFAOYSA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-5,7-dihydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one
CID 24806887
azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 87868002
4-cyclohexyl-5,7-dihydroxychromen-2-one
CID 87573442
4-(4-aminophenyl)-5,7-dihydroxychromen-2-one
CID 23939370
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072650
ethane;5-hydroxy-4-propylchromen-2-one
CID 142017980
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125
6,8-dihydroxypyrrolo[2,1-b][1,3]benzoxazin-9-one
CID 11252923
1,3-dihydroxyxanthen-9-one
CID 5488193
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5,7-dihydroxychromen-2-one?
The IUPAC name of 4-(chloromethyl)-5,7-dihydroxychromen-2-one (CID 11379152) is 4-(chloromethyl)-5,7-dihydroxychromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-5,7-dihydroxychromen-2-one?
The canonical SMILES for 4-(chloromethyl)-5,7-dihydroxychromen-2-one is O=c1cc(CCl)c2c(O)cc(O)cc2o1.
What is the InChIKey of 4-(chloromethyl)-5,7-dihydroxychromen-2-one?
The InChIKey is SMMCGQQUJPNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO4/c11-4-5-1-9(14)15-8-3-6(12)2-7(13)10(5)8/h1-3,12-13H,4H2.
What are the key properties of 4-(chloromethyl)-5,7-dihydroxychromen-2-one?
4-(chloromethyl)-5,7-dihydroxychromen-2-one has a molecular weight of 226.61 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5,7-dihydroxychromen-2-one is sourced from PubChem (CID 11379152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).