3-(1H-imidazol-5-yl)butylphosphonic acid

C7H13N2O3P — CID 132937842

IUPAC3-(1H-imidazol-5-yl)butylphosphonic acid
SMILESCC(CCP(=O)(O)O)c1cnc[nH]1
InChIInChI=1S/C7H13N2O3P/c1-6(2-3-13(10,11)12)7-4-8-5-9-7/h4-6H,2-3H2,1H3,(H,8,9)(H2,10,11,12)
InChIKeySOMVUZDBFNQNCQ-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.08
Rot. Bonds4

About 3-(1H-imidazol-5-yl)butylphosphonic acid

3-(1H-imidazol-5-yl)butylphosphonic acid (PubChem CID 132937842) has the molecular formula C7H13N2O3P and a molecular weight of 204.17 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)butylphosphonic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)butylphosphonic acid
PubChem CID132937842
Molecular FormulaC7H13N2O3P
Molecular Weight204.17 g/mol
Exact Mass204.07
IUPAC Name3-(1H-imidazol-5-yl)butylphosphonic acid
SMILESCC(CCP(=O)(O)O)c1cnc[nH]1
InChIInChI=1S/C7H13N2O3P/c1-6(2-3-13(10,11)12)7-4-8-5-9-7/h4-6H,2-3H2,1H3,(H,8,9)(H2,10,11,12)
InChIKeySOMVUZDBFNQNCQ-UHFFFAOYSA-N
XLogP1.08
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1H-imidazol-5-yl)propan-1-amine;dihydrochloride
CID 67125181
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
ethane;3-ethyl-1-hydroxy-5-(1H-imidazol-5-yl)hexan-2-one
CID 143876657
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
1-(1H-imidazol-5-yl)-2-methylbutan-1-ol;hydrochloride
CID 55254810
carbon dioxide;1-(1H-imidazol-5-yl)ethanamine
CID 176541381
2-(1H-imidazol-5-yl)-3-methylpentan-1-ol
CID 138636606
(2S,3R)-3-(1H-imidazol-5-yl)butan-2-amine
CID 10447569
1-(1H-imidazol-5-yl)ethane-1,2-diol
CID 54365092
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
(2S,3S)-3-(1H-imidazol-5-yl)butan-2-amine;dihydrobromide
CID 45262234

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)butylphosphonic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)butylphosphonic acid (CID 132937842) is 3-(1H-imidazol-5-yl)butylphosphonic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)butylphosphonic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)butylphosphonic acid is CC(CCP(=O)(O)O)c1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)butylphosphonic acid?
The InChIKey is SOMVUZDBFNQNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O3P/c1-6(2-3-13(10,11)12)7-4-8-5-9-7/h4-6H,2-3H2,1H3,(H,8,9)(H2,10,11,12).
What are the key properties of 3-(1H-imidazol-5-yl)butylphosphonic acid?
3-(1H-imidazol-5-yl)butylphosphonic acid has a molecular weight of 204.17 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)butylphosphonic acid is sourced from PubChem (CID 132937842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).