2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione

C8H7ClN2O3 — CID 136952962

IUPAC2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione
SMILESO=C1OCCc2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C8H7ClN2O3/c9-3-5-10-4-1-2-14-8(13)6(4)7(12)11-5/h1-3H2,(H,10,11,12)
InChIKeyKLCKCNGSABRUMI-UHFFFAOYSA-N
MW214.61 g/mol
LogP0.22
Rot. Bonds1

About 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione

2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione (PubChem CID 136952962) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione
PubChem CID136952962
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione
SMILESO=C1OCCc2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C8H7ClN2O3/c9-3-5-10-4-1-2-14-8(13)6(4)7(12)11-5/h1-3H2,(H,10,11,12)
InChIKeyKLCKCNGSABRUMI-UHFFFAOYSA-N
XLogP0.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione?
The IUPAC name of 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione (CID 136952962) is 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione is O=C1OCCc2nc(CCl)[nH]c(=O)c21.
What is the InChIKey of 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione?
The InChIKey is KLCKCNGSABRUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c9-3-5-10-4-1-2-14-8(13)6(4)7(12)11-5/h1-3H2,(H,10,11,12).
What are the key properties of 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione?
2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione has a molecular weight of 214.61 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 136952962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).