6-isocyanato-1H-pyrimidin-2-one

C5H3N3O2 — CID 122589470

IUPAC6-isocyanato-1H-pyrimidin-2-one
SMILESO=C=Nc1ccnc(=O)[nH]1
InChIInChI=1S/C5H3N3O2/c9-3-7-4-1-2-6-5(10)8-4/h1-2H,(H,6,8,10)
InChIKeyXBSUOQDTPLJVMT-UHFFFAOYSA-N
MW137.10 g/mol
LogP-0.26
Rot. Bonds1

About 6-isocyanato-1H-pyrimidin-2-one

6-isocyanato-1H-pyrimidin-2-one (PubChem CID 122589470) has the molecular formula C5H3N3O2 and a molecular weight of 137.10 g/mol. Its IUPAC name is 6-isocyanato-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-isocyanato-1H-pyrimidin-2-one
PubChem CID122589470
Molecular FormulaC5H3N3O2
Molecular Weight137.10 g/mol
Exact Mass137.02
IUPAC Name6-isocyanato-1H-pyrimidin-2-one
SMILESO=C=Nc1ccnc(=O)[nH]1
InChIInChI=1S/C5H3N3O2/c9-3-7-4-1-2-6-5(10)8-4/h1-2H,(H,6,8,10)
InChIKeyXBSUOQDTPLJVMT-UHFFFAOYSA-N
XLogP-0.26
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-1H-pyrimidin-2-one?
The IUPAC name of 6-isocyanato-1H-pyrimidin-2-one (CID 122589470) is 6-isocyanato-1H-pyrimidin-2-one.
What is the SMILES notation for 6-isocyanato-1H-pyrimidin-2-one?
The canonical SMILES for 6-isocyanato-1H-pyrimidin-2-one is O=C=Nc1ccnc(=O)[nH]1.
What is the InChIKey of 6-isocyanato-1H-pyrimidin-2-one?
The InChIKey is XBSUOQDTPLJVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O2/c9-3-7-4-1-2-6-5(10)8-4/h1-2H,(H,6,8,10).
What are the key properties of 6-isocyanato-1H-pyrimidin-2-one?
6-isocyanato-1H-pyrimidin-2-one has a molecular weight of 137.10 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-1H-pyrimidin-2-one is sourced from PubChem (CID 122589470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).