4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione

C16H12ClN3O4 — CID 118197483

IUPAC4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione
SMILESCC(C)(c1cccnc1)N1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H12ClN3O4/c1-16(2,9-4-3-7-18-8-9)19-14(21)12-10(17)5-6-11(20(23)24)13(12)15(19)22/h3-8H,1-2H3
InChIKeyKSAZEYTZEWBLBG-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.17
Rot. Bonds3

About 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione

4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione (PubChem CID 118197483) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione
PubChem CID118197483
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione
SMILESCC(C)(c1cccnc1)N1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H12ClN3O4/c1-16(2,9-4-3-7-18-8-9)19-14(21)12-10(17)5-6-11(20(23)24)13(12)15(19)22/h3-8H,1-2H3
InChIKeyKSAZEYTZEWBLBG-UHFFFAOYSA-N
XLogP3.17
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.17
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'}

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Related Compounds

4-chloro-7-nitro-2-pyridin-3-ylisoindole-1,3-dione
CID 118197517
4-chloro-2-[2-(2-methylbutyl)-3-pyridinyl]-7-nitroisoindole-1,3-dione
CID 144874768
4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione
CID 118197463
8-chloro-5-nitroisoquinoline
CID 53420876
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
4-chloro-7-nitroisoindole-1,3-dione
CID 86197598
3-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]pyridine
CID 22285183
2-chloro-3-nitro-6-pyridin-3-ylpyridine
CID 20550319
5-(2-chloronaphthalen-1-yl)-6-nitroquinoline
CID 143854531
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18170822
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione?
The IUPAC name of 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione (CID 118197483) is 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione is CC(C)(c1cccnc1)N1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione?
The InChIKey is KSAZEYTZEWBLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-16(2,9-4-3-7-18-8-9)19-14(21)12-10(17)5-6-11(20(23)24)13(12)15(19)22/h3-8H,1-2H3.
What are the key properties of 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione?
4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione has a molecular weight of 345.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-2-(2-pyridin-3-ylpropan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 118197483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).