5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H11ClN2O5 — CID 15992520

IUPAC5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H11ClN2O5/c15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17(21)22)6-12(11)18/h1-2,4,6,9-10,18H,3,5H2
InChIKeyJWCLKXPPFHGUJZ-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.32
Rot. Bonds2

About 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 15992520) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID15992520
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H11ClN2O5/c15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17(21)22)6-12(11)18/h1-2,4,6,9-10,18H,3,5H2
InChIKeyJWCLKXPPFHGUJZ-UHFFFAOYSA-N
XLogP2.32
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-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 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 15992520) is 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JWCLKXPPFHGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17(21)22)6-12(11)18/h1-2,4,6,9-10,18H,3,5H2.
What are the key properties of 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 322.70 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 15992520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).