but-2-enedioic acid;1-methylpyrimidin-2-one

C9H10N2O5 — CID 160634091

IUPACbut-2-enedioic acid;1-methylpyrimidin-2-one
SMILESCn1cccnc1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H6N2O.C4H4O4/c1-7-4-2-3-6-5(7)8;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRIHPSPAQZYJGNJ-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.51
Rot. Bonds2

About but-2-enedioic acid;1-methylpyrimidin-2-one

but-2-enedioic acid;1-methylpyrimidin-2-one (PubChem CID 160634091) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is but-2-enedioic acid;1-methylpyrimidin-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-methylpyrimidin-2-one
PubChem CID160634091
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namebut-2-enedioic acid;1-methylpyrimidin-2-one
SMILESCn1cccnc1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H6N2O.C4H4O4/c1-7-4-2-3-6-5(7)8;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRIHPSPAQZYJGNJ-UHFFFAOYSA-N
XLogP-0.51
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 but-2-enedioic acid;1-methylpyrimidin-2-one?
The IUPAC name of but-2-enedioic acid;1-methylpyrimidin-2-one (CID 160634091) is but-2-enedioic acid;1-methylpyrimidin-2-one.
What is the SMILES notation for but-2-enedioic acid;1-methylpyrimidin-2-one?
The canonical SMILES for but-2-enedioic acid;1-methylpyrimidin-2-one is Cn1cccnc1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-methylpyrimidin-2-one?
The InChIKey is RIHPSPAQZYJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.C4H4O4/c1-7-4-2-3-6-5(7)8;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-methylpyrimidin-2-one?
but-2-enedioic acid;1-methylpyrimidin-2-one has a molecular weight of 226.19 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-methylpyrimidin-2-one is sourced from PubChem (CID 160634091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).