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

C9H10N2O3 — CID 15928602

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal
SMILESCn1cc(/C=C/C=O)c(=O)n(C)c1=O
InChIInChI=1S/C9H10N2O3/c1-10-6-7(4-3-5-12)8(13)11(2)9(10)14/h3-6H,1-2H3/b4-3+
InChIKeyZVOOSYWBXSPVBV-ONEGZZNKSA-N
MW194.19 g/mol
LogP-0.70
Rot. Bonds2

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

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal (PubChem CID 15928602) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal
PubChem CID15928602
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal
SMILESCn1cc(/C=C/C=O)c(=O)n(C)c1=O
InChIInChI=1S/C9H10N2O3/c1-10-6-7(4-3-5-12)8(13)11(2)9(10)14/h3-6H,1-2H3/b4-3+
InChIKeyZVOOSYWBXSPVBV-ONEGZZNKSA-N
XLogP-0.70
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal (CID 15928602) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal is Cn1cc(/C=C/C=O)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal?
The InChIKey is ZVOOSYWBXSPVBV-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-10-6-7(4-3-5-12)8(13)11(2)9(10)14/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal has a molecular weight of 194.19 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enal is sourced from PubChem (CID 15928602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).