4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione

C16H11N3O4 — CID 118197463

IUPAC4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione
SMILESO=C1c2c(C3CC3)ccc([N+](=O)[O-])c2C(=O)N1c1cccnc1
InChIInChI=1S/C16H11N3O4/c20-15-13-11(9-3-4-9)5-6-12(19(22)23)14(13)16(21)18(15)10-2-1-7-17-8-10/h1-2,5-9H,3-4H2
InChIKeyYANNHCBOCAIREH-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.67
Rot. Bonds3

About 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione

4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione (PubChem CID 118197463) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione
PubChem CID118197463
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione
SMILESO=C1c2c(C3CC3)ccc([N+](=O)[O-])c2C(=O)N1c1cccnc1
InChIInChI=1S/C16H11N3O4/c20-15-13-11(9-3-4-9)5-6-12(19(22)23)14(13)16(21)18(15)10-2-1-7-17-8-10/h1-2,5-9H,3-4H2
InChIKeyYANNHCBOCAIREH-UHFFFAOYSA-N
XLogP2.67
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione?
The IUPAC name of 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione (CID 118197463) is 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione.
What is the SMILES notation for 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione?
The canonical SMILES for 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione is O=C1c2c(C3CC3)ccc([N+](=O)[O-])c2C(=O)N1c1cccnc1.
What is the InChIKey of 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione?
The InChIKey is YANNHCBOCAIREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-15-13-11(9-3-4-9)5-6-12(19(22)23)14(13)16(21)18(15)10-2-1-7-17-8-10/h1-2,5-9H,3-4H2.
What are the key properties of 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione?
4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione has a molecular weight of 309.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione is sourced from PubChem (CID 118197463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).