(E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal

C7H6N2O3 — CID 6439796

IUPAC(E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal
SMILESO=C/C=C/n1ccc(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O3/c10-5-1-3-9-4-2-6(11)8-7(9)12/h1-5H,(H,8,11,12)/b3-1+
InChIKeyHWONZTOPTYHAOP-HNQUOIGGSA-N
MW166.14 g/mol
LogP-0.79
Rot. Bonds2

About (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal

(E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal (PubChem CID 6439796) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal
PubChem CID6439796
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name(E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal
SMILESO=C/C=C/n1ccc(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O3/c10-5-1-3-9-4-2-6(11)8-7(9)12/h1-5H,(H,8,11,12)/b3-1+
InChIKeyHWONZTOPTYHAOP-HNQUOIGGSA-N
XLogP-0.79
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal (CID 6439796) is (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal is O=C/C=C/n1ccc(=O)[nH]c1=O.
What is the InChIKey of (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal?
The InChIKey is HWONZTOPTYHAOP-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-5-1-3-9-4-2-6(11)8-7(9)12/h1-5H,(H,8,11,12)/b3-1+.
What are the key properties of (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal?
(E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal has a molecular weight of 166.14 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dioxopyrimidin-1-yl)prop-2-enal is sourced from PubChem (CID 6439796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).