2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one

C7H9IN2O — CID 135208147

IUPAC2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C1NC(I)=NC2CCCC12
InChIInChI=1S/C7H9IN2O/c8-7-9-5-3-1-2-4(5)6(11)10-7/h4-5H,1-3H2,(H,9,10,11)
InChIKeyALOYDCPNNDWVER-UHFFFAOYSA-N
MW264.07 g/mol
LogP1.08
Rot. Bonds

About 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one

2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135208147) has the molecular formula C7H9IN2O and a molecular weight of 264.07 g/mol. Its IUPAC name is 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135208147
Molecular FormulaC7H9IN2O
Molecular Weight264.07 g/mol
Exact Mass263.98
IUPAC Name2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C1NC(I)=NC2CCCC12
InChIInChI=1S/C7H9IN2O/c8-7-9-5-3-1-2-4(5)6(11)10-7/h4-5H,1-3H2,(H,9,10,11)
InChIKeyALOYDCPNNDWVER-UHFFFAOYSA-N
XLogP1.08
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one (CID 135208147) is 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one is O=C1NC(I)=NC2CCCC12.
What is the InChIKey of 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is ALOYDCPNNDWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O/c8-7-9-5-3-1-2-4(5)6(11)10-7/h4-5H,1-3H2,(H,9,10,11).
What are the key properties of 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 264.07 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135208147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).