3-bromo-4,7,8-trimethylchromen-2-one

C12H11BrO2 — CID 18801980

IUPAC3-bromo-4,7,8-trimethylchromen-2-one
SMILESCc1ccc2c(C)c(Br)c(=O)oc2c1C
InChIInChI=1S/C12H11BrO2/c1-6-4-5-9-8(3)10(13)12(14)15-11(9)7(6)2/h4-5H,1-3H3
InChIKeyKAWXJFFWVYCUAK-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.48
Rot. Bonds

About 3-bromo-4,7,8-trimethylchromen-2-one

3-bromo-4,7,8-trimethylchromen-2-one (PubChem CID 18801980) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 3-bromo-4,7,8-trimethylchromen-2-one.

Molecular Properties

Compound Name3-bromo-4,7,8-trimethylchromen-2-one
PubChem CID18801980
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name3-bromo-4,7,8-trimethylchromen-2-one
SMILESCc1ccc2c(C)c(Br)c(=O)oc2c1C
InChIInChI=1S/C12H11BrO2/c1-6-4-5-9-8(3)10(13)12(14)15-11(9)7(6)2/h4-5H,1-3H3
InChIKeyKAWXJFFWVYCUAK-UHFFFAOYSA-N
XLogP3.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,7,8-trimethylchromen-2-one?
The IUPAC name of 3-bromo-4,7,8-trimethylchromen-2-one (CID 18801980) is 3-bromo-4,7,8-trimethylchromen-2-one.
What is the SMILES notation for 3-bromo-4,7,8-trimethylchromen-2-one?
The canonical SMILES for 3-bromo-4,7,8-trimethylchromen-2-one is Cc1ccc2c(C)c(Br)c(=O)oc2c1C.
What is the InChIKey of 3-bromo-4,7,8-trimethylchromen-2-one?
The InChIKey is KAWXJFFWVYCUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-6-4-5-9-8(3)10(13)12(14)15-11(9)7(6)2/h4-5H,1-3H3.
What are the key properties of 3-bromo-4,7,8-trimethylchromen-2-one?
3-bromo-4,7,8-trimethylchromen-2-one has a molecular weight of 267.12 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,7,8-trimethylchromen-2-one is sourced from PubChem (CID 18801980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).