bis(prop-2-enylamino) hydrogen phosphate

C6H13N2O4P — CID 88835074

IUPACbis(prop-2-enylamino) hydrogen phosphate
SMILESC=CCNOP(=O)(O)ONCC=C
InChIInChI=1S/C6H13N2O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-4,7-8H,1-2,5-6H2,(H,9,10)
InChIKeyNCFPQKSFXBXKOW-UHFFFAOYSA-N
MW208.15 g/mol
LogP0.50
Rot. Bonds8

About bis(prop-2-enylamino) hydrogen phosphate

bis(prop-2-enylamino) hydrogen phosphate (PubChem CID 88835074) has the molecular formula C6H13N2O4P and a molecular weight of 208.15 g/mol. Its IUPAC name is bis(prop-2-enylamino) hydrogen phosphate.

Molecular Properties

Compound Namebis(prop-2-enylamino) hydrogen phosphate
PubChem CID88835074
Molecular FormulaC6H13N2O4P
Molecular Weight208.15 g/mol
Exact Mass208.06
IUPAC Namebis(prop-2-enylamino) hydrogen phosphate
SMILESC=CCNOP(=O)(O)ONCC=C
InChIInChI=1S/C6H13N2O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-4,7-8H,1-2,5-6H2,(H,9,10)
InChIKeyNCFPQKSFXBXKOW-UHFFFAOYSA-N
XLogP0.50
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enylamino) hydrogen phosphate?
The IUPAC name of bis(prop-2-enylamino) hydrogen phosphate (CID 88835074) is bis(prop-2-enylamino) hydrogen phosphate.
What is the SMILES notation for bis(prop-2-enylamino) hydrogen phosphate?
The canonical SMILES for bis(prop-2-enylamino) hydrogen phosphate is C=CCNOP(=O)(O)ONCC=C.
What is the InChIKey of bis(prop-2-enylamino) hydrogen phosphate?
The InChIKey is NCFPQKSFXBXKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-4,7-8H,1-2,5-6H2,(H,9,10).
What are the key properties of bis(prop-2-enylamino) hydrogen phosphate?
bis(prop-2-enylamino) hydrogen phosphate has a molecular weight of 208.15 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enylamino) hydrogen phosphate is sourced from PubChem (CID 88835074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).