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

C11H5ClN2O2 — CID 2731155

IUPAC5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1C(=O)C=CC1=O
InChIInChI=1S/C11H5ClN2O2/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(14)16/h1-5H
InChIKeyCFFKJCDSQHAVBT-UHFFFAOYSA-N
MW232.63 g/mol
LogP1.64
Rot. Bonds1

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

5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile (PubChem CID 2731155) has the molecular formula C11H5ClN2O2 and a molecular weight of 232.63 g/mol. Its IUPAC name is 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile
PubChem CID2731155
Molecular FormulaC11H5ClN2O2
Molecular Weight232.63 g/mol
Exact Mass232.00
IUPAC Name5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1C(=O)C=CC1=O
InChIInChI=1S/C11H5ClN2O2/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(14)16/h1-5H
InChIKeyCFFKJCDSQHAVBT-UHFFFAOYSA-N
XLogP1.64
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 51.64
H-Bond Donors ≤ 50
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 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile (CID 2731155) is 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile is N#Cc1cc(Cl)ccc1N1C(=O)C=CC1=O.
What is the InChIKey of 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
The InChIKey is CFFKJCDSQHAVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN2O2/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-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile?
5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile has a molecular weight of 232.63 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,5-dioxopyrrol-1-yl)benzonitrile is sourced from PubChem (CID 2731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).