4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid

C16H15N3O5 — CID 1402447

IUPAC4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15N3O5/c1-3-8-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-10(5-7-11)15(22)23/h3-7,21H,1,8H2,2H3,(H,22,23)(H,18,20,24)/b17-9+
InChIKeySDIIZAYREHMMAY-RQZCQDPDSA-N
MW329.31 g/mol
LogP1.27
Rot. Bonds5

About 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid

4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid (PubChem CID 1402447) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid
PubChem CID1402447
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15N3O5/c1-3-8-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-10(5-7-11)15(22)23/h3-7,21H,1,8H2,2H3,(H,22,23)(H,18,20,24)/b17-9+
InChIKeySDIIZAYREHMMAY-RQZCQDPDSA-N
XLogP1.27
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid?
The IUPAC name of 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid (CID 1402447) is 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid.
What is the SMILES notation for 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid?
The canonical SMILES for 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid is C=CCn1c(O)c(/C(C)=N/c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid?
The InChIKey is SDIIZAYREHMMAY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-8-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-10(5-7-11)15(22)23/h3-7,21H,1,8H2,2H3,(H,22,23)(H,18,20,24)/b17-9+.
What are the key properties of 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid?
4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid has a molecular weight of 329.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzoic acid is sourced from PubChem (CID 1402447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).