6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid

C11H11BrO3 — CID 84730081

IUPAC6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1(C(=O)O)CCOc2ccc(Br)cc21
InChIInChI=1S/C11H11BrO3/c1-11(10(13)14)4-5-15-9-3-2-7(12)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyUHWBFNMOEDKLOQ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.57
Rot. Bonds1

About 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid

6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 84730081) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID84730081
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1(C(=O)O)CCOc2ccc(Br)cc21
InChIInChI=1S/C11H11BrO3/c1-11(10(13)14)4-5-15-9-3-2-7(12)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyUHWBFNMOEDKLOQ-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid (CID 84730081) is 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid is CC1(C(=O)O)CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is UHWBFNMOEDKLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-11(10(13)14)4-5-15-9-3-2-7(12)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid?
6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 271.11 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 84730081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).