8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione

C16H16BrNO4 — CID 102189107

IUPAC8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione
SMILESCC(C)(C)N1C(=O)c2c(c(=O)oc3ccc(Br)cc23)C1(C)O
InChIInChI=1S/C16H16BrNO4/c1-15(2,3)18-13(19)11-9-7-8(17)5-6-10(9)22-14(20)12(11)16(18,4)21/h5-7,21H,1-4H3
InChIKeyUUNJMUAZWRTNNW-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.97
Rot. Bonds

About 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione

8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione (PubChem CID 102189107) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione.

Molecular Properties

Compound Name8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione
PubChem CID102189107
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione
SMILESCC(C)(C)N1C(=O)c2c(c(=O)oc3ccc(Br)cc23)C1(C)O
InChIInChI=1S/C16H16BrNO4/c1-15(2,3)18-13(19)11-9-7-8(17)5-6-10(9)22-14(20)12(11)16(18,4)21/h5-7,21H,1-4H3
InChIKeyUUNJMUAZWRTNNW-UHFFFAOYSA-N
XLogP2.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione?
The IUPAC name of 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione (CID 102189107) is 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione.
What is the SMILES notation for 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione?
The canonical SMILES for 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione is CC(C)(C)N1C(=O)c2c(c(=O)oc3ccc(Br)cc23)C1(C)O.
What is the InChIKey of 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione?
The InChIKey is UUNJMUAZWRTNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-15(2,3)18-13(19)11-9-7-8(17)5-6-10(9)22-14(20)12(11)16(18,4)21/h5-7,21H,1-4H3.
What are the key properties of 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione?
8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione has a molecular weight of 366.21 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione is sourced from PubChem (CID 102189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).