4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione

C18H16ClN3O4 — CID 144874768

IUPAC4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione
SMILESCCC(C)Cc1ncccc1N1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H16ClN3O4/c1-3-10(2)9-12-13(5-4-8-20-12)21-17(23)15-11(19)6-7-14(22(25)26)16(15)18(21)24/h4-8,10H,3,9H2,1-2H3
InChIKeyGOIOFHIIPRHXPE-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.03
Rot. Bonds5

About 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione

4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione (PubChem CID 144874768) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione
PubChem CID144874768
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione
SMILESCCC(C)Cc1ncccc1N1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H16ClN3O4/c1-3-10(2)9-12-13(5-4-8-20-12)21-17(23)15-11(19)6-7-14(22(25)26)16(15)18(21)24/h4-8,10H,3,9H2,1-2H3
InChIKeyGOIOFHIIPRHXPE-UHFFFAOYSA-N
XLogP4.03
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-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 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione?
The IUPAC name of 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione (CID 144874768) is 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione.
What is the SMILES notation for 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione?
The canonical SMILES for 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione is CCC(C)Cc1ncccc1N1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione?
The InChIKey is GOIOFHIIPRHXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-3-10(2)9-12-13(5-4-8-20-12)21-17(23)15-11(19)6-7-14(22(25)26)16(15)18(21)24/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione?
4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione has a molecular weight of 373.80 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione is sourced from PubChem (CID 144874768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).