4-(chloromethyl)-6,7-dimethoxychromen-2-one

C12H11ClO4 — CID 12070149

IUPAC4-(chloromethyl)-6,7-dimethoxychromen-2-one
SMILESCOc1cc2oc(=O)cc(CCl)c2cc1OC
InChIInChI=1S/C12H11ClO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3
InChIKeyJUINCLWPPKPHNW-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.55
Rot. Bonds3

About 4-(chloromethyl)-6,7-dimethoxychromen-2-one

4-(chloromethyl)-6,7-dimethoxychromen-2-one (PubChem CID 12070149) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 4-(chloromethyl)-6,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-6,7-dimethoxychromen-2-one
PubChem CID12070149
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name4-(chloromethyl)-6,7-dimethoxychromen-2-one
SMILESCOc1cc2oc(=O)cc(CCl)c2cc1OC
InChIInChI=1S/C12H11ClO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3
InChIKeyJUINCLWPPKPHNW-UHFFFAOYSA-N
XLogP2.55
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 25272422
(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate
CID 139891508
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
CID 51360501
6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one
CID 14873823
4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-2-one
CID 45276755
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
6-chloro-4-hydroxy-7-methoxychromen-2-one
CID 57363219

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6,7-dimethoxychromen-2-one?
The IUPAC name of 4-(chloromethyl)-6,7-dimethoxychromen-2-one (CID 12070149) is 4-(chloromethyl)-6,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-6,7-dimethoxychromen-2-one?
The canonical SMILES for 4-(chloromethyl)-6,7-dimethoxychromen-2-one is COc1cc2oc(=O)cc(CCl)c2cc1OC.
What is the InChIKey of 4-(chloromethyl)-6,7-dimethoxychromen-2-one?
The InChIKey is JUINCLWPPKPHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-6,7-dimethoxychromen-2-one?
4-(chloromethyl)-6,7-dimethoxychromen-2-one has a molecular weight of 254.67 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6,7-dimethoxychromen-2-one is sourced from PubChem (CID 12070149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).