acetylene;1H-pyrimidine-2,4-dione

C6H6N2O2 — CID 158617730

IUPACacetylene;1H-pyrimidine-2,4-dione
SMILESC#C.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C2H2/c7-3-1-2-5-4(8)6-3;1-2/h1-2H,(H2,5,6,7,8);1-2H
InChIKeyHXPFQVDXPWYRBJ-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.69
Rot. Bonds

About acetylene;1H-pyrimidine-2,4-dione

acetylene;1H-pyrimidine-2,4-dione (PubChem CID 158617730) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is acetylene;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameacetylene;1H-pyrimidine-2,4-dione
PubChem CID158617730
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Nameacetylene;1H-pyrimidine-2,4-dione
SMILESC#C.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C2H2/c7-3-1-2-5-4(8)6-3;1-2/h1-2H,(H2,5,6,7,8);1-2H
InChIKeyHXPFQVDXPWYRBJ-UHFFFAOYSA-N
XLogP-0.69
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;1H-pyrimidine-2,4-dione?
The IUPAC name of acetylene;1H-pyrimidine-2,4-dione (CID 158617730) is acetylene;1H-pyrimidine-2,4-dione.
What is the SMILES notation for acetylene;1H-pyrimidine-2,4-dione?
The canonical SMILES for acetylene;1H-pyrimidine-2,4-dione is C#C.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of acetylene;1H-pyrimidine-2,4-dione?
The InChIKey is HXPFQVDXPWYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.C2H2/c7-3-1-2-5-4(8)6-3;1-2/h1-2H,(H2,5,6,7,8);1-2H.
What are the key properties of acetylene;1H-pyrimidine-2,4-dione?
acetylene;1H-pyrimidine-2,4-dione has a molecular weight of 138.13 g/mol, XLogP of -0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158617730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).