acetic acid;1H-pyrimidine-2,4-dione

C6H8N2O4 — CID 21112404

IUPACacetic acid;1H-pyrimidine-2,4-dione
SMILESCC(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C2H4O2/c7-3-1-2-5-4(8)6-3;1-2(3)4/h1-2H,(H2,5,6,7,8);1H3,(H,3,4)
InChIKeyQPBNUBJVIBPFJM-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.85
Rot. Bonds

About acetic acid;1H-pyrimidine-2,4-dione

acetic acid;1H-pyrimidine-2,4-dione (PubChem CID 21112404) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is acetic acid;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameacetic acid;1H-pyrimidine-2,4-dione
PubChem CID21112404
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Nameacetic acid;1H-pyrimidine-2,4-dione
SMILESCC(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C2H4O2/c7-3-1-2-5-4(8)6-3;1-2(3)4/h1-2H,(H2,5,6,7,8);1H3,(H,3,4)
InChIKeyQPBNUBJVIBPFJM-UHFFFAOYSA-N
XLogP-0.85
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1H-pyrimidine-2,4-dione?
The IUPAC name of acetic acid;1H-pyrimidine-2,4-dione (CID 21112404) is acetic acid;1H-pyrimidine-2,4-dione.
What is the SMILES notation for acetic acid;1H-pyrimidine-2,4-dione?
The canonical SMILES for acetic acid;1H-pyrimidine-2,4-dione is CC(=O)O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of acetic acid;1H-pyrimidine-2,4-dione?
The InChIKey is QPBNUBJVIBPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.C2H4O2/c7-3-1-2-5-4(8)6-3;1-2(3)4/h1-2H,(H2,5,6,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;1H-pyrimidine-2,4-dione?
acetic acid;1H-pyrimidine-2,4-dione has a molecular weight of 172.14 g/mol, XLogP of -0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 21112404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).