5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione

C15H12BrN3O3 — CID 139812210

IUPAC5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(=O)c1ccn(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)c1
InChIInChI=1S/C15H12BrN3O3/c1-8(20)9-2-3-19(6-9)7-10-4-11(16)5-12-13(10)18-15(22)14(21)17-12/h2-6H,7H2,1H3,(H,17,21)(H,18,22)
InChIKeyBIKQPYXDGKEELO-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.03
Rot. Bonds3

About 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione

5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 139812210) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione
PubChem CID139812210
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(=O)c1ccn(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)c1
InChIInChI=1S/C15H12BrN3O3/c1-8(20)9-2-3-19(6-9)7-10-4-11(16)5-12-13(10)18-15(22)14(21)17-12/h2-6H,7H2,1H3,(H,17,21)(H,18,22)
InChIKeyBIKQPYXDGKEELO-UHFFFAOYSA-N
XLogP2.03
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione (CID 139812210) is 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione is CC(=O)c1ccn(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)c1.
What is the InChIKey of 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is BIKQPYXDGKEELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-8(20)9-2-3-19(6-9)7-10-4-11(16)5-12-13(10)18-15(22)14(21)17-12/h2-6H,7H2,1H3,(H,17,21)(H,18,22).
What are the key properties of 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione?
5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 362.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 139812210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).