1-isocyanatobutyl methyl hydrogen phosphate

C6H12NO5P — CID 87128011

IUPAC1-isocyanatobutyl methyl hydrogen phosphate
SMILESCCCC(N=C=O)OP(=O)(O)OC
InChIInChI=1S/C6H12NO5P/c1-3-4-6(7-5-8)12-13(9,10)11-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyCNSFXLYGGYWVHR-UHFFFAOYSA-N
MW209.14 g/mol
LogP1.21
Rot. Bonds6

About 1-isocyanatobutyl methyl hydrogen phosphate

1-isocyanatobutyl methyl hydrogen phosphate (PubChem CID 87128011) has the molecular formula C6H12NO5P and a molecular weight of 209.14 g/mol. Its IUPAC name is 1-isocyanatobutyl methyl hydrogen phosphate.

Molecular Properties

Compound Name1-isocyanatobutyl methyl hydrogen phosphate
PubChem CID87128011
Molecular FormulaC6H12NO5P
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name1-isocyanatobutyl methyl hydrogen phosphate
SMILESCCCC(N=C=O)OP(=O)(O)OC
InChIInChI=1S/C6H12NO5P/c1-3-4-6(7-5-8)12-13(9,10)11-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyCNSFXLYGGYWVHR-UHFFFAOYSA-N
XLogP1.21
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 51.21
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 1-isocyanatobutyl methyl hydrogen phosphate?
The IUPAC name of 1-isocyanatobutyl methyl hydrogen phosphate (CID 87128011) is 1-isocyanatobutyl methyl hydrogen phosphate.
What is the SMILES notation for 1-isocyanatobutyl methyl hydrogen phosphate?
The canonical SMILES for 1-isocyanatobutyl methyl hydrogen phosphate is CCCC(N=C=O)OP(=O)(O)OC.
What is the InChIKey of 1-isocyanatobutyl methyl hydrogen phosphate?
The InChIKey is CNSFXLYGGYWVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO5P/c1-3-4-6(7-5-8)12-13(9,10)11-2/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 1-isocyanatobutyl methyl hydrogen phosphate?
1-isocyanatobutyl methyl hydrogen phosphate has a molecular weight of 209.14 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatobutyl methyl hydrogen phosphate is sourced from PubChem (CID 87128011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).