5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile

C11H5BrN2O2 — CID 82708719

IUPAC5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1C(=O)C=CC1=O
InChIInChI=1S/C11H5BrN2O2/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(14)16/h1-5H
InChIKeyBNBKRFDOAJYZGE-UHFFFAOYSA-N
MW277.08 g/mol
LogP1.75
Rot. Bonds1

About 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile

5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile (PubChem CID 82708719) has the molecular formula C11H5BrN2O2 and a molecular weight of 277.08 g/mol. Its IUPAC name is 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile
PubChem CID82708719
Molecular FormulaC11H5BrN2O2
Molecular Weight277.08 g/mol
Exact Mass275.95
IUPAC Name5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1C(=O)C=CC1=O
InChIInChI=1S/C11H5BrN2O2/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(14)16/h1-5H
InChIKeyBNBKRFDOAJYZGE-UHFFFAOYSA-N
XLogP1.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile (CID 82708719) is 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile is N#Cc1cc(Br)ccc1N1C(=O)C=CC1=O.
What is the InChIKey of 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
The InChIKey is BNBKRFDOAJYZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O2/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(14)16/h1-5H.
What are the key properties of 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile has a molecular weight of 277.08 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile is sourced from PubChem (CID 82708719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).