(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid

C7H6N2O3 — CID 14148579

IUPAC(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc[nH]c1=O
InChIInChI=1S/C7H6N2O3/c10-6(11)2-1-5-3-8-4-9-7(5)12/h1-4H,(H,10,11)(H,8,9,12)/b2-1+
InChIKeyCCCQGWURFCVAHM-OWOJBTEDSA-N
MW166.14 g/mol
LogP-0.13
Rot. Bonds2

About (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid

(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid (PubChem CID 14148579) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
PubChem CID14148579
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc[nH]c1=O
InChIInChI=1S/C7H6N2O3/c10-6(11)2-1-5-3-8-4-9-7(5)12/h1-4H,(H,10,11)(H,8,9,12)/b2-1+
InChIKeyCCCQGWURFCVAHM-OWOJBTEDSA-N
XLogP-0.13
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid (CID 14148579) is (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc[nH]c1=O.
What is the InChIKey of (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is CCCQGWURFCVAHM-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-6(11)2-1-5-3-8-4-9-7(5)12/h1-4H,(H,10,11)(H,8,9,12)/b2-1+.
What are the key properties of (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 166.14 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 14148579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).