1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one

C5H8IN4O2P — CID 157048949

IUPAC1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one
SMILESCC(=O)COCc1nnn(PI)n1
InChIInChI=1S/C5H8IN4O2P/c1-4(11)2-12-3-5-7-9-10(8-5)13-6/h13H,2-3H2,1H3
InChIKeyKCEUZSWYEWAOSA-UHFFFAOYSA-N
MW314.02 g/mol
LogP0.57
Rot. Bonds5

About 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one

1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one (PubChem CID 157048949) has the molecular formula C5H8IN4O2P and a molecular weight of 314.02 g/mol. Its IUPAC name is 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one.

Molecular Properties

Compound Name1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one
PubChem CID157048949
Molecular FormulaC5H8IN4O2P
Molecular Weight314.02 g/mol
Exact Mass313.94
IUPAC Name1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one
SMILESCC(=O)COCc1nnn(PI)n1
InChIInChI=1S/C5H8IN4O2P/c1-4(11)2-12-3-5-7-9-10(8-5)13-6/h13H,2-3H2,1H3
InChIKeyKCEUZSWYEWAOSA-UHFFFAOYSA-N
XLogP0.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Methyltetrazol-5-yl)methoxy]propan-2-one
CID 157048987
1-(2H-tetrazol-5-ylmethoxy)propan-2-one
CID 157049060

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one?
The IUPAC name of 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one (CID 157048949) is 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one.
What is the SMILES notation for 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one?
The canonical SMILES for 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one is CC(=O)COCc1nnn(PI)n1.
What is the InChIKey of 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one?
The InChIKey is KCEUZSWYEWAOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8IN4O2P/c1-4(11)2-12-3-5-7-9-10(8-5)13-6/h13H,2-3H2,1H3.
What are the key properties of 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one?
1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one has a molecular weight of 314.02 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodophosphanyltetrazol-5-yl)methoxy]propan-2-one is sourced from PubChem (CID 157048949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).