7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H13BrO3 — CID 165482872

IUPAC7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(Br)cc2OC1C1CC1
InChIInChI=1S/C13H13BrO3/c14-9-4-3-8-5-10(13(15)16)12(7-1-2-7)17-11(8)6-9/h3-4,6-7,10,12H,1-2,5H2,(H,15,16)
InChIKeyKHSSIMIQUWZDID-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.86
Rot. Bonds2

About 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid

7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 165482872) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID165482872
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(Br)cc2OC1C1CC1
InChIInChI=1S/C13H13BrO3/c14-9-4-3-8-5-10(13(15)16)12(7-1-2-7)17-11(8)6-9/h3-4,6-7,10,12H,1-2,5H2,(H,15,16)
InChIKeyKHSSIMIQUWZDID-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 165482872) is 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2ccc(Br)cc2OC1C1CC1.
What is the InChIKey of 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is KHSSIMIQUWZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-9-4-3-8-5-10(13(15)16)12(7-1-2-7)17-11(8)6-9/h3-4,6-7,10,12H,1-2,5H2,(H,15,16).
What are the key properties of 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 165482872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).