7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid

C15H16N2O3 — CID 118686841

IUPAC7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
SMILESC=C/C=C(/N)C(=C)c1cc2n(c(=O)c1)C(C(=O)O)CC2
InChIInChI=1S/C15H16N2O3/c1-3-4-12(16)9(2)10-7-11-5-6-13(15(19)20)17(11)14(18)8-10/h3-4,7-8,13H,1-2,5-6,16H2,(H,19,20)/b12-4+
InChIKeyVRGJGBNZBOGJON-UUILKARUSA-N
MW272.30 g/mol
LogP1.46
Rot. Bonds4

About 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid

7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid (PubChem CID 118686841) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
PubChem CID118686841
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
SMILESC=C/C=C(/N)C(=C)c1cc2n(c(=O)c1)C(C(=O)O)CC2
InChIInChI=1S/C15H16N2O3/c1-3-4-12(16)9(2)10-7-11-5-6-13(15(19)20)17(11)14(18)8-10/h3-4,7-8,13H,1-2,5-6,16H2,(H,19,20)/b12-4+
InChIKeyVRGJGBNZBOGJON-UUILKARUSA-N
XLogP1.46
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid (CID 118686841) is 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid is C=C/C=C(/N)C(=C)c1cc2n(c(=O)c1)C(C(=O)O)CC2.
What is the InChIKey of 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The InChIKey is VRGJGBNZBOGJON-UUILKARUSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-4-12(16)9(2)10-7-11-5-6-13(15(19)20)17(11)14(18)8-10/h3-4,7-8,13H,1-2,5-6,16H2,(H,19,20)/b12-4+.
What are the key properties of 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-3-aminohexa-1,3,5-trien-2-yl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 118686841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).