6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione

C17H9BrN4O5 — CID 4257200

IUPAC6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1N=Cc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H9BrN4O5/c18-11-5-4-9-12-7(11)2-1-3-8(12)15(25)22(16(9)26)19-6-10-13(23)20-17(27)21-14(10)24/h1-6H,(H3,20,21,23,24,27)
InChIKeyFEGCUDBZKLLJTC-UHFFFAOYSA-N
MW429.19 g/mol
LogP1.31
Rot. Bonds2

About 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 4257200) has the molecular formula C17H9BrN4O5 and a molecular weight of 429.19 g/mol. Its IUPAC name is 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID4257200
Molecular FormulaC17H9BrN4O5
Molecular Weight429.19 g/mol
Exact Mass427.98
IUPAC Name6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1N=Cc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H9BrN4O5/c18-11-5-4-9-12-7(11)2-1-3-8(12)15(25)22(16(9)26)19-6-10-13(23)20-17(27)21-14(10)24/h1-6H,(H3,20,21,23,24,27)
InChIKeyFEGCUDBZKLLJTC-UHFFFAOYSA-N
XLogP1.31
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 4257200) is 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N=Cc1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FEGCUDBZKLLJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4O5/c18-11-5-4-9-12-7(11)2-1-3-8(12)15(25)22(16(9)26)19-6-10-13(23)20-17(27)21-14(10)24/h1-6H,(H3,20,21,23,24,27).
What are the key properties of 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 429.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4257200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).