5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile

C17H18ClN3O2 — CID 133417699

IUPAC5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C17H18ClN3O2/c18-12-1-6-15(11(9-12)10-19)20-13-2-4-14(5-3-13)21-16(22)7-8-17(21)23/h1,6,9,13-14,20H,2-5,7-8H2
InChIKeyLEIKGMYHVDGVHN-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.08
Rot. Bonds3

About 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile

5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile (PubChem CID 133417699) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile
PubChem CID133417699
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C17H18ClN3O2/c18-12-1-6-15(11(9-12)10-19)20-13-2-4-14(5-3-13)21-16(22)7-8-17(21)23/h1,6,9,13-14,20H,2-5,7-8H2
InChIKeyLEIKGMYHVDGVHN-UHFFFAOYSA-N
XLogP3.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile (CID 133417699) is 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile is N#Cc1cc(Cl)ccc1NC1CCC(N2C(=O)CCC2=O)CC1.
What is the InChIKey of 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile?
The InChIKey is LEIKGMYHVDGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-12-1-6-15(11(9-12)10-19)20-13-2-4-14(5-3-13)21-16(22)7-8-17(21)23/h1,6,9,13-14,20H,2-5,7-8H2.
What are the key properties of 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile?
5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile has a molecular weight of 331.80 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 133417699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).