phosphoric acid;1-propylimidazole

C6H13N2O4P — CID 159096406

IUPACphosphoric acid;1-propylimidazole
SMILESCCCn1ccnc1.O=P(O)(O)O
InChIInChI=1S/C6H10N2.H3O4P/c1-2-4-8-5-3-7-6-8;1-5(2,3)4/h3,5-6H,2,4H2,1H3;(H3,1,2,3,4)
InChIKeyKCSMSFNAAFXDLG-UHFFFAOYSA-N
MW208.15 g/mol
LogP0.36
Rot. Bonds2

About phosphoric acid;1-propylimidazole

phosphoric acid;1-propylimidazole (PubChem CID 159096406) has the molecular formula C6H13N2O4P and a molecular weight of 208.15 g/mol. Its IUPAC name is phosphoric acid;1-propylimidazole.

Molecular Properties

Compound Namephosphoric acid;1-propylimidazole
PubChem CID159096406
Molecular FormulaC6H13N2O4P
Molecular Weight208.15 g/mol
Exact Mass208.06
IUPAC Namephosphoric acid;1-propylimidazole
SMILESCCCn1ccnc1.O=P(O)(O)O
InChIInChI=1S/C6H10N2.H3O4P/c1-2-4-8-5-3-7-6-8;1-5(2,3)4/h3,5-6H,2,4H2,1H3;(H3,1,2,3,4)
InChIKeyKCSMSFNAAFXDLG-UHFFFAOYSA-N
XLogP0.36
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-propylimidazole);sulfuric acid
CID 86038795
fluoroboronic acid;octakis(1-propylimidazole)
CID 173216123
1-butylimidazole;1-ethylimidazole;1-propylimidazole
CID 143151765
benzoic acid;1-propylimidazole
CID 173073057
carbonic acid;1-dodecylimidazole
CID 175596781
acetic acid;1-decylimidazole
CID 175546754
1-methylimidazole;phosphoric acid;hexahydrofluoride
CID 158112836
sodium;1-butylimidazole;bromide
CID 175480877
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
1-nonylimidazole;hydrobromide
CID 175434544
2-imidazol-1-ylethanol
CID 159023310
bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
CID 175738721

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;1-propylimidazole?
The IUPAC name of phosphoric acid;1-propylimidazole (CID 159096406) is phosphoric acid;1-propylimidazole.
What is the SMILES notation for phosphoric acid;1-propylimidazole?
The canonical SMILES for phosphoric acid;1-propylimidazole is CCCn1ccnc1.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;1-propylimidazole?
The InChIKey is KCSMSFNAAFXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.H3O4P/c1-2-4-8-5-3-7-6-8;1-5(2,3)4/h3,5-6H,2,4H2,1H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;1-propylimidazole?
phosphoric acid;1-propylimidazole has a molecular weight of 208.15 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;1-propylimidazole is sourced from PubChem (CID 159096406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).