3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione

C14H8BrNO3 — CID 54704488

IUPAC3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Br)c3ccccc23)=C1O
InChIInChI=1S/C14H8BrNO3/c15-10-6-5-9(7-3-1-2-4-8(7)10)11-12(17)14(19)16-13(11)18/h1-6H,(H2,16,17,18,19)
InChIKeyBENYDGHPDJVJAN-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.53
Rot. Bonds1

About 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione

3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione (PubChem CID 54704488) has the molecular formula C14H8BrNO3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione
PubChem CID54704488
Molecular FormulaC14H8BrNO3
Molecular Weight318.13 g/mol
Exact Mass316.97
IUPAC Name3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Br)c3ccccc23)=C1O
InChIInChI=1S/C14H8BrNO3/c15-10-6-5-9(7-3-1-2-4-8(7)10)11-12(17)14(19)16-13(11)18/h1-6H,(H2,16,17,18,19)
InChIKeyBENYDGHPDJVJAN-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione (CID 54704488) is 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione is O=C1NC(=O)C(c2ccc(Br)c3ccccc23)=C1O.
What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is BENYDGHPDJVJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3/c15-10-6-5-9(7-3-1-2-4-8(7)10)11-12(17)14(19)16-13(11)18/h1-6H,(H2,16,17,18,19).
What are the key properties of 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione?
3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 318.13 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromonaphthalen-1-yl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54704488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).