(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal

C8H8N2O3 — CID 6439704

IUPAC(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal
SMILESCc1cn(/C=C/C=O)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O3/c1-6-5-10(3-2-4-11)8(13)9-7(6)12/h2-5H,1H3,(H,9,12,13)/b3-2+
InChIKeyCDPXAPVOBNKPPD-NSCUHMNNSA-N
MW180.16 g/mol
LogP-0.49
Rot. Bonds2

About (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal

(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal (PubChem CID 6439704) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal
PubChem CID6439704
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal
SMILESCc1cn(/C=C/C=O)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O3/c1-6-5-10(3-2-4-11)8(13)9-7(6)12/h2-5H,1H3,(H,9,12,13)/b3-2+
InChIKeyCDPXAPVOBNKPPD-NSCUHMNNSA-N
XLogP-0.49
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.49
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-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal (CID 6439704) is (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal is Cc1cn(/C=C/C=O)c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal?
The InChIKey is CDPXAPVOBNKPPD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-6-5-10(3-2-4-11)8(13)9-7(6)12/h2-5H,1H3,(H,9,12,13)/b3-2+.
What are the key properties of (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal?
(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal has a molecular weight of 180.16 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal is sourced from PubChem (CID 6439704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).