2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde

C9H10N2O3 — CID 83862991

IUPAC2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde
SMILESO=Cc1nc(=O)[nH]c2c1CCOCC2
InChIInChI=1S/C9H10N2O3/c12-5-8-6-1-3-14-4-2-7(6)10-9(13)11-8/h5H,1-4H2,(H,10,11,13)
InChIKeyQFAULZMXRYXXLC-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.30
Rot. Bonds1

About 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde

2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde (PubChem CID 83862991) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde
PubChem CID83862991
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde
SMILESO=Cc1nc(=O)[nH]c2c1CCOCC2
InChIInChI=1S/C9H10N2O3/c12-5-8-6-1-3-14-4-2-7(6)10-9(13)11-8/h5H,1-4H2,(H,10,11,13)
InChIKeyQFAULZMXRYXXLC-UHFFFAOYSA-N
XLogP-0.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde (CID 83862991) is 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde is O=Cc1nc(=O)[nH]c2c1CCOCC2.
What is the InChIKey of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde?
The InChIKey is QFAULZMXRYXXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c12-5-8-6-1-3-14-4-2-7(6)10-9(13)11-8/h5H,1-4H2,(H,10,11,13).
What are the key properties of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde?
2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde has a molecular weight of 194.19 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 83862991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).