isocyanatomethyl propyl hydrogen phosphate

C5H10NO5P — CID 87128177

IUPACisocyanatomethyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCN=C=O
InChIInChI=1S/C5H10NO5P/c1-2-3-10-12(8,9)11-5-6-4-7/h2-3,5H2,1H3,(H,8,9)
InChIKeyARCLKYCHADMNAO-UHFFFAOYSA-N
MW195.11 g/mol
LogP0.82
Rot. Bonds6

About isocyanatomethyl propyl hydrogen phosphate

isocyanatomethyl propyl hydrogen phosphate (PubChem CID 87128177) has the molecular formula C5H10NO5P and a molecular weight of 195.11 g/mol. Its IUPAC name is isocyanatomethyl propyl hydrogen phosphate.

Molecular Properties

Compound Nameisocyanatomethyl propyl hydrogen phosphate
PubChem CID87128177
Molecular FormulaC5H10NO5P
Molecular Weight195.11 g/mol
Exact Mass195.03
IUPAC Nameisocyanatomethyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCN=C=O
InChIInChI=1S/C5H10NO5P/c1-2-3-10-12(8,9)11-5-6-4-7/h2-3,5H2,1H3,(H,8,9)
InChIKeyARCLKYCHADMNAO-UHFFFAOYSA-N
XLogP0.82
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.11
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatomethyl propyl hydrogen phosphate?
The IUPAC name of isocyanatomethyl propyl hydrogen phosphate (CID 87128177) is isocyanatomethyl propyl hydrogen phosphate.
What is the SMILES notation for isocyanatomethyl propyl hydrogen phosphate?
The canonical SMILES for isocyanatomethyl propyl hydrogen phosphate is CCCOP(=O)(O)OCN=C=O.
What is the InChIKey of isocyanatomethyl propyl hydrogen phosphate?
The InChIKey is ARCLKYCHADMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO5P/c1-2-3-10-12(8,9)11-5-6-4-7/h2-3,5H2,1H3,(H,8,9).
What are the key properties of isocyanatomethyl propyl hydrogen phosphate?
isocyanatomethyl propyl hydrogen phosphate has a molecular weight of 195.11 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethyl propyl hydrogen phosphate is sourced from PubChem (CID 87128177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).