[4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate

C16H15N3O5 — CID 143903360

IUPAC[4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate
SMILESN#COc1c(C(=O)NOCc2ccccc2)ncc(CO)c1CO
InChIInChI=1S/C16H15N3O5/c17-10-23-15-13(8-21)12(7-20)6-18-14(15)16(22)19-24-9-11-4-2-1-3-5-11/h1-6,20-21H,7-9H2,(H,19,22)
InChIKeyHZSOVKDJLSBYCV-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.79
Rot. Bonds7

About [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate

[4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate (PubChem CID 143903360) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate.

Molecular Properties

Compound Name[4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate
PubChem CID143903360
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate
SMILESN#COc1c(C(=O)NOCc2ccccc2)ncc(CO)c1CO
InChIInChI=1S/C16H15N3O5/c17-10-23-15-13(8-21)12(7-20)6-18-14(15)16(22)19-24-9-11-4-2-1-3-5-11/h1-6,20-21H,7-9H2,(H,19,22)
InChIKeyHZSOVKDJLSBYCV-UHFFFAOYSA-N
XLogP0.79
TPSA124.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate?
The IUPAC name of [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate (CID 143903360) is [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate.
What is the SMILES notation for [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate?
The canonical SMILES for [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate is N#COc1c(C(=O)NOCc2ccccc2)ncc(CO)c1CO.
What is the InChIKey of [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate?
The InChIKey is HZSOVKDJLSBYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c17-10-23-15-13(8-21)12(7-20)6-18-14(15)16(22)19-24-9-11-4-2-1-3-5-11/h1-6,20-21H,7-9H2,(H,19,22).
What are the key properties of [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate?
[4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate has a molecular weight of 329.31 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(hydroxymethyl)-2-(phenylmethoxycarbamoyl)-3-pyridinyl] cyanate is sourced from PubChem (CID 143903360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).