7-chloro-6-ethoxy-4-methylchromen-2-one

C12H11ClO3 — CID 705105

IUPAC7-chloro-6-ethoxy-4-methylchromen-2-one
SMILESCCOc1cc2c(C)cc(=O)oc2cc1Cl
InChIInChI=1S/C12H11ClO3/c1-3-15-11-5-8-7(2)4-12(14)16-10(8)6-9(11)13/h4-6H,3H2,1-2H3
InChIKeyHUJJBZHLUSCDLB-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.15
Rot. Bonds2

About 7-chloro-6-ethoxy-4-methylchromen-2-one

7-chloro-6-ethoxy-4-methylchromen-2-one (PubChem CID 705105) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 7-chloro-6-ethoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-chloro-6-ethoxy-4-methylchromen-2-one
PubChem CID705105
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name7-chloro-6-ethoxy-4-methylchromen-2-one
SMILESCCOc1cc2c(C)cc(=O)oc2cc1Cl
InChIInChI=1S/C12H11ClO3/c1-3-15-11-5-8-7(2)4-12(14)16-10(8)6-9(11)13/h4-6H,3H2,1-2H3
InChIKeyHUJJBZHLUSCDLB-UHFFFAOYSA-N
XLogP3.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-ethoxy-4-methylchromen-2-one?
The IUPAC name of 7-chloro-6-ethoxy-4-methylchromen-2-one (CID 705105) is 7-chloro-6-ethoxy-4-methylchromen-2-one.
What is the SMILES notation for 7-chloro-6-ethoxy-4-methylchromen-2-one?
The canonical SMILES for 7-chloro-6-ethoxy-4-methylchromen-2-one is CCOc1cc2c(C)cc(=O)oc2cc1Cl.
What is the InChIKey of 7-chloro-6-ethoxy-4-methylchromen-2-one?
The InChIKey is HUJJBZHLUSCDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-3-15-11-5-8-7(2)4-12(14)16-10(8)6-9(11)13/h4-6H,3H2,1-2H3.
What are the key properties of 7-chloro-6-ethoxy-4-methylchromen-2-one?
7-chloro-6-ethoxy-4-methylchromen-2-one has a molecular weight of 238.67 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-ethoxy-4-methylchromen-2-one is sourced from PubChem (CID 705105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).