2-isocyanatoethyl propyl hydrogen phosphate

C6H12NO5P — CID 87128369

IUPAC2-isocyanatoethyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCCN=C=O
InChIInChI=1S/C6H12NO5P/c1-2-4-11-13(9,10)12-5-3-7-6-8/h2-5H2,1H3,(H,9,10)
InChIKeyQLLJVAHDGYMSQK-UHFFFAOYSA-N
MW209.14 g/mol
LogP0.87
Rot. Bonds7

About 2-isocyanatoethyl propyl hydrogen phosphate

2-isocyanatoethyl propyl hydrogen phosphate (PubChem CID 87128369) has the molecular formula C6H12NO5P and a molecular weight of 209.14 g/mol. Its IUPAC name is 2-isocyanatoethyl propyl hydrogen phosphate.

Molecular Properties

Compound Name2-isocyanatoethyl propyl hydrogen phosphate
PubChem CID87128369
Molecular FormulaC6H12NO5P
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name2-isocyanatoethyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCCN=C=O
InChIInChI=1S/C6H12NO5P/c1-2-4-11-13(9,10)12-5-3-7-6-8/h2-5H2,1H3,(H,9,10)
InChIKeyQLLJVAHDGYMSQK-UHFFFAOYSA-N
XLogP0.87
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-isocyanatoethyl propyl hydrogen phosphate?
The IUPAC name of 2-isocyanatoethyl propyl hydrogen phosphate (CID 87128369) is 2-isocyanatoethyl propyl hydrogen phosphate.
What is the SMILES notation for 2-isocyanatoethyl propyl hydrogen phosphate?
The canonical SMILES for 2-isocyanatoethyl propyl hydrogen phosphate is CCCOP(=O)(O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl propyl hydrogen phosphate?
The InChIKey is QLLJVAHDGYMSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO5P/c1-2-4-11-13(9,10)12-5-3-7-6-8/h2-5H2,1H3,(H,9,10).
What are the key properties of 2-isocyanatoethyl propyl hydrogen phosphate?
2-isocyanatoethyl propyl hydrogen phosphate has a molecular weight of 209.14 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl propyl hydrogen phosphate is sourced from PubChem (CID 87128369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).