3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid

C17H12N2O5 — CID 3438432

IUPAC3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid
SMILESCC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cc2ccc(C(=O)O)cn12
InChIInChI=1S/C17H12N2O5/c1-10(20)16-15(11-2-5-13(6-3-11)19(23)24)8-14-7-4-12(17(21)22)9-18(14)16/h2-9H,1H3,(H,21,22)
InChIKeyIWONWJIYKWFJIF-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.42
Rot. Bonds4

About 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid

3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid (PubChem CID 3438432) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid
PubChem CID3438432
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid
SMILESCC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cc2ccc(C(=O)O)cn12
InChIInChI=1S/C17H12N2O5/c1-10(20)16-15(11-2-5-13(6-3-11)19(23)24)8-14-7-4-12(17(21)22)9-18(14)16/h2-9H,1H3,(H,21,22)
InChIKeyIWONWJIYKWFJIF-UHFFFAOYSA-N
XLogP3.42
TPSA101.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
The IUPAC name of 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid (CID 3438432) is 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid is CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cc2ccc(C(=O)O)cn12.
What is the InChIKey of 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
The InChIKey is IWONWJIYKWFJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-10(20)16-15(11-2-5-13(6-3-11)19(23)24)8-14-7-4-12(17(21)22)9-18(14)16/h2-9H,1H3,(H,21,22).
What are the key properties of 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-nitrophenyl)indolizine-6-carboxylic acid is sourced from PubChem (CID 3438432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).