2-isocyano-1-(2H-pyrimidin-1-yl)ethanone

C7H7N3O — CID 87088759

IUPAC2-isocyano-1-(2H-pyrimidin-1-yl)ethanone
SMILES[C-]#[N+]CC(=O)N1C=CC=NC1
InChIInChI=1S/C7H7N3O/c1-8-5-7(11)10-4-2-3-9-6-10/h2-4H,5-6H2
InChIKeyCIUHBQNPCJEDKJ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.29
Rot. Bonds1

About 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone

2-isocyano-1-(2H-pyrimidin-1-yl)ethanone (PubChem CID 87088759) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone.

Molecular Properties

Compound Name2-isocyano-1-(2H-pyrimidin-1-yl)ethanone
PubChem CID87088759
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name2-isocyano-1-(2H-pyrimidin-1-yl)ethanone
SMILES[C-]#[N+]CC(=O)N1C=CC=NC1
InChIInChI=1S/C7H7N3O/c1-8-5-7(11)10-4-2-3-9-6-10/h2-4H,5-6H2
InChIKeyCIUHBQNPCJEDKJ-UHFFFAOYSA-N
XLogP0.29
TPSA37.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone?
The IUPAC name of 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone (CID 87088759) is 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone.
What is the SMILES notation for 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone?
The canonical SMILES for 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone is [C-]#[N+]CC(=O)N1C=CC=NC1.
What is the InChIKey of 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone?
The InChIKey is CIUHBQNPCJEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-8-5-7(11)10-4-2-3-9-6-10/h2-4H,5-6H2.
What are the key properties of 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone?
2-isocyano-1-(2H-pyrimidin-1-yl)ethanone has a molecular weight of 149.15 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-(2H-pyrimidin-1-yl)ethanone is sourced from PubChem (CID 87088759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).