ethyl 1-isocyanatobutyl hydrogen phosphate

C7H14NO5P — CID 87128428

IUPACethyl 1-isocyanatobutyl hydrogen phosphate
SMILESCCCC(N=C=O)OP(=O)(O)OCC
InChIInChI=1S/C7H14NO5P/c1-3-5-7(8-6-9)13-14(10,11)12-4-2/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyUJWWLARBMFWFMK-UHFFFAOYSA-N
MW223.16 g/mol
LogP1.60
Rot. Bonds7

About ethyl 1-isocyanatobutyl hydrogen phosphate

ethyl 1-isocyanatobutyl hydrogen phosphate (PubChem CID 87128428) has the molecular formula C7H14NO5P and a molecular weight of 223.16 g/mol. Its IUPAC name is ethyl 1-isocyanatobutyl hydrogen phosphate.

Molecular Properties

Compound Nameethyl 1-isocyanatobutyl hydrogen phosphate
PubChem CID87128428
Molecular FormulaC7H14NO5P
Molecular Weight223.16 g/mol
Exact Mass223.06
IUPAC Nameethyl 1-isocyanatobutyl hydrogen phosphate
SMILESCCCC(N=C=O)OP(=O)(O)OCC
InChIInChI=1S/C7H14NO5P/c1-3-5-7(8-6-9)13-14(10,11)12-4-2/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyUJWWLARBMFWFMK-UHFFFAOYSA-N
XLogP1.60
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 51.60
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 ethyl 1-isocyanatobutyl hydrogen phosphate?
The IUPAC name of ethyl 1-isocyanatobutyl hydrogen phosphate (CID 87128428) is ethyl 1-isocyanatobutyl hydrogen phosphate.
What is the SMILES notation for ethyl 1-isocyanatobutyl hydrogen phosphate?
The canonical SMILES for ethyl 1-isocyanatobutyl hydrogen phosphate is CCCC(N=C=O)OP(=O)(O)OCC.
What is the InChIKey of ethyl 1-isocyanatobutyl hydrogen phosphate?
The InChIKey is UJWWLARBMFWFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO5P/c1-3-5-7(8-6-9)13-14(10,11)12-4-2/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of ethyl 1-isocyanatobutyl hydrogen phosphate?
ethyl 1-isocyanatobutyl hydrogen phosphate has a molecular weight of 223.16 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-isocyanatobutyl hydrogen phosphate is sourced from PubChem (CID 87128428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).