1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate

C17H13N2O3- — CID 135788759

IUPAC1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate
SMILES[H]/N=C1/C(c2ccccc2)=C([O-])CN1c1cccc(C(=O)O)c1
InChIInChI=1S/C17H14N2O3/c18-16-15(11-5-2-1-3-6-11)14(20)10-19(16)13-8-4-7-12(9-13)17(21)22/h1-9,18,20H,10H2,(H,21,22)/p-1/b18-16-
InChIKeyGUFFIBBEZYQTNM-VLGSPTGOSA-M
MW293.30 g/mol
LogP1.95
Rot. Bonds3

About 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate

1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate (PubChem CID 135788759) has the molecular formula C17H13N2O3- and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate.

Molecular Properties

Compound Name1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate
PubChem CID135788759
Molecular FormulaC17H13N2O3-
Molecular Weight293.30 g/mol
Exact Mass293.09
IUPAC Name1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate
SMILES[H]/N=C1/C(c2ccccc2)=C([O-])CN1c1cccc(C(=O)O)c1
InChIInChI=1S/C17H14N2O3/c18-16-15(11-5-2-1-3-6-11)14(20)10-19(16)13-8-4-7-12(9-13)17(21)22/h1-9,18,20H,10H2,(H,21,22)/p-1/b18-16-
InChIKeyGUFFIBBEZYQTNM-VLGSPTGOSA-M
XLogP1.95
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate?
The IUPAC name of 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate (CID 135788759) is 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate.
What is the SMILES notation for 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate?
The canonical SMILES for 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate is [H]/N=C1/C(c2ccccc2)=C([O-])CN1c1cccc(C(=O)O)c1.
What is the InChIKey of 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate?
The InChIKey is GUFFIBBEZYQTNM-VLGSPTGOSA-M. The full InChI is InChI=1S/C17H14N2O3/c18-16-15(11-5-2-1-3-6-11)14(20)10-19(16)13-8-4-7-12(9-13)17(21)22/h1-9,18,20H,10H2,(H,21,22)/p-1/b18-16-.
What are the key properties of 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate?
1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate has a molecular weight of 293.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxyphenyl)-5-imino-4-phenyl-2H-pyrrol-3-olate is sourced from PubChem (CID 135788759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).