3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid

C8H8N2O4 — CID 91482435

IUPAC3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid
SMILESCn1cc(C=CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O4/c1-10-4-5(2-3-6(11)12)7(13)9-8(10)14/h2-4H,1H3,(H,11,12)(H,9,13,14)
InChIKeyMTHTXSQFIWOOQK-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.83
Rot. Bonds2

About 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid

3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid (PubChem CID 91482435) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid
PubChem CID91482435
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid
SMILESCn1cc(C=CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O4/c1-10-4-5(2-3-6(11)12)7(13)9-8(10)14/h2-4H,1H3,(H,11,12)(H,9,13,14)
InChIKeyMTHTXSQFIWOOQK-UHFFFAOYSA-N
XLogP-0.83
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid (CID 91482435) is 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid is Cn1cc(C=CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is MTHTXSQFIWOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-10-4-5(2-3-6(11)12)7(13)9-8(10)14/h2-4H,1H3,(H,11,12)(H,9,13,14).
What are the key properties of 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid?
3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 91482435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).