8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid

C10H9BrO3 — CID 72698894

IUPAC8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1COc2c(Br)cccc2C1
InChIInChI=1S/C10H9BrO3/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)
InChIKeyNGZDYSMQMJYANJ-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.08
Rot. Bonds1

About 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid

8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 72698894) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID72698894
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1COc2c(Br)cccc2C1
InChIInChI=1S/C10H9BrO3/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)
InChIKeyNGZDYSMQMJYANJ-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 72698894) is 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1COc2c(Br)cccc2C1.
What is the InChIKey of 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is NGZDYSMQMJYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13).
What are the key properties of 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid?
8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 257.08 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 72698894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).