4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile

C28H15N3O5 — CID 3272114

About 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 3272114) has the molecular formula C28H15N3O5 and a molecular weight of 473.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
• PubChem CID: 3272114
• Molecular Formula: C28H15N3O5
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.10
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(C=Cc2ccc([N+](=O)[O-])cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2
• InChI: InChI=1S/C28H15N3O5/c29-14-21-22(11-7-16-5-9-18(10-6-16)31(33)34)30-27-19-3-1-2-4-20(19)28(32)26(27)25(21)17-8-12-23-24(13-17)36-15-35-23/h1-13H,15H2
• InChIKey: JGURPBDDXUOIMJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 115.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (CID 3272114) is 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is N#Cc1c(C=Cc2ccc([N+](=O)[O-])cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?

The InChIKey is JGURPBDDXUOIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3O5/c29-14-21-22(11-7-16-5-9-18(10-6-16)31(33)34)30-27-19-3-1-2-4-20(19)28(32)26(27)25(21)17-8-12-23-24(13-17)36-15-35-23/h1-13H,15H2.

What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?

4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 473.44 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 3272114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).