2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione

C15H11BrO5 — CID 122377237

IUPAC2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
SMILESCc1cc2c(c(=O)o1)C(=O)C(C(O)c1ccc(Br)cc1)O2
InChIInChI=1S/C15H11BrO5/c1-7-6-10-11(15(19)20-7)13(18)14(21-10)12(17)8-2-4-9(16)5-3-8/h2-6,12,14,17H,1H3
InChIKeyPDBHKCWMORCBHH-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.39
Rot. Bonds2

About 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione

2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione (PubChem CID 122377237) has the molecular formula C15H11BrO5 and a molecular weight of 351.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
PubChem CID122377237
Molecular FormulaC15H11BrO5
Molecular Weight351.15 g/mol
Exact Mass349.98
IUPAC Name2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
SMILESCc1cc2c(c(=O)o1)C(=O)C(C(O)c1ccc(Br)cc1)O2
InChIInChI=1S/C15H11BrO5/c1-7-6-10-11(15(19)20-7)13(18)14(21-10)12(17)8-2-4-9(16)5-3-8/h2-6,12,14,17H,1H3
InChIKeyPDBHKCWMORCBHH-UHFFFAOYSA-N
XLogP2.39
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
The IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione (CID 122377237) is 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione.
What is the SMILES notation for 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
The canonical SMILES for 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione is Cc1cc2c(c(=O)o1)C(=O)C(C(O)c1ccc(Br)cc1)O2.
What is the InChIKey of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
The InChIKey is PDBHKCWMORCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO5/c1-7-6-10-11(15(19)20-7)13(18)14(21-10)12(17)8-2-4-9(16)5-3-8/h2-6,12,14,17H,1H3.
What are the key properties of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione has a molecular weight of 351.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione is sourced from PubChem (CID 122377237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).