2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione

C14H7ClN2O4 — CID 677455

IUPAC2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H7ClN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
InChIKeyCRAINYVWWAWUGM-UHFFFAOYSA-N
MW302.67 g/mol
LogP3.05
Rot. Bonds2

About 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione

2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione (PubChem CID 677455) has the molecular formula C14H7ClN2O4 and a molecular weight of 302.67 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
PubChem CID677455
Molecular FormulaC14H7ClN2O4
Molecular Weight302.67 g/mol
Exact Mass302.01
IUPAC Name2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H7ClN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
InChIKeyCRAINYVWWAWUGM-UHFFFAOYSA-N
XLogP3.05
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione 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 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione (CID 677455) is 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione?
The InChIKey is CRAINYVWWAWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H.
What are the key properties of 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione?
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione has a molecular weight of 302.67 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 677455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).