1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one

C15H15BrN2O3 — CID 176904437

IUPAC1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCC(C)(O)c1ccc2c(c1)[nH]c(=O)c1c(CO)cc(Br)n12
InChIInChI=1S/C15H15BrN2O3/c1-15(2,21)9-3-4-11-10(6-9)17-14(20)13-8(7-19)5-12(16)18(11)13/h3-6,19,21H,7H2,1-2H3,(H,17,20)
InChIKeyIZQXXGVEHNOEMB-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.26
Rot. Bonds2

About 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one

1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 176904437) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID176904437
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCC(C)(O)c1ccc2c(c1)[nH]c(=O)c1c(CO)cc(Br)n12
InChIInChI=1S/C15H15BrN2O3/c1-15(2,21)9-3-4-11-10(6-9)17-14(20)13-8(7-19)5-12(16)18(11)13/h3-6,19,21H,7H2,1-2H3,(H,17,20)
InChIKeyIZQXXGVEHNOEMB-UHFFFAOYSA-N
XLogP2.26
TPSA77.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one (CID 176904437) is 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one is CC(C)(O)c1ccc2c(c1)[nH]c(=O)c1c(CO)cc(Br)n12.
What is the InChIKey of 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is IZQXXGVEHNOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-15(2,21)9-3-4-11-10(6-9)17-14(20)13-8(7-19)5-12(16)18(11)13/h3-6,19,21H,7H2,1-2H3,(H,17,20).
What are the key properties of 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one?
1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 351.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 176904437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).