3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid

C19H13N2O5+ — CID 21213831

IUPAC3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C/C1=[O+]C(c2cccc(C(=O)O)c2)=CC1
InChIInChI=1S/C19H12N2O5/c1-10-14(17(22)21-18(23)15(10)9-20)8-13-5-6-16(26-13)11-3-2-4-12(7-11)19(24)25/h2-4,6-8H,5H2,1H3,(H-,21,22,23,24,25)/p+1/b14-8+
InChIKeyACZILBHDLLGFGU-RIYZIHGNSA-O
MW349.32 g/mol
LogP1.66
Rot. Bonds3

About 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid

3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid (PubChem CID 21213831) has the molecular formula C19H13N2O5+ and a molecular weight of 349.32 g/mol. Its IUPAC name is 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid
PubChem CID21213831
Molecular FormulaC19H13N2O5+
Molecular Weight349.32 g/mol
Exact Mass349.08
IUPAC Name3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C/C1=[O+]C(c2cccc(C(=O)O)c2)=CC1
InChIInChI=1S/C19H12N2O5/c1-10-14(17(22)21-18(23)15(10)9-20)8-13-5-6-16(26-13)11-3-2-4-12(7-11)19(24)25/h2-4,6-8H,5H2,1H3,(H-,21,22,23,24,25)/p+1/b14-8+
InChIKeyACZILBHDLLGFGU-RIYZIHGNSA-O
XLogP1.66
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid (CID 21213831) is 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid is CC1=C(C#N)C(=O)NC(=O)/C1=C/C1=[O+]C(c2cccc(C(=O)O)c2)=CC1.
What is the InChIKey of 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid?
The InChIKey is ACZILBHDLLGFGU-RIYZIHGNSA-O. The full InChI is InChI=1S/C19H12N2O5/c1-10-14(17(22)21-18(23)15(10)9-20)8-13-5-6-16(26-13)11-3-2-4-12(7-11)19(24)25/h2-4,6-8H,5H2,1H3,(H-,21,22,23,24,25)/p+1/b14-8+.
What are the key properties of 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid?
3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid has a molecular weight of 349.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-3H-furan-1-ium-5-yl]benzoic acid is sourced from PubChem (CID 21213831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).