[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

C6H12N2O6P2 — CID 10730724

IUPAC[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1nccn1CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12N2O6P2/c1-5-7-2-3-8(5)4-6(15(9,10)11)16(12,13)14/h2-3,6H,4H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyDWNAHTWDSULLKU-UHFFFAOYSA-N
MW270.12 g/mol
LogP-0.13
Rot. Bonds4

About [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 10730724) has the molecular formula C6H12N2O6P2 and a molecular weight of 270.12 g/mol. Its IUPAC name is [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID10730724
Molecular FormulaC6H12N2O6P2
Molecular Weight270.12 g/mol
Exact Mass270.02
IUPAC Name[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1nccn1CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12N2O6P2/c1-5-7-2-3-8(5)4-6(15(9,10)11)16(12,13)14/h2-3,6H,4H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyDWNAHTWDSULLKU-UHFFFAOYSA-N
XLogP-0.13
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid
CID 19766363
1-(2-fluorobutyl)-2-methylimidazole
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3-methyl-1-(2-methylimidazol-1-yl)butan-2-one
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[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid
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CID 104753089
1-(2-methylimidazol-1-yl)-N-propylpentan-2-amine
CID 62042314
1-(ethylamino)-3-(2-methylimidazol-1-yl)propan-2-ol
CID 43165910
1-ethyl-2-methylimidazole;sulfuric acid
CID 174953824
2-(2-methylimidazol-1-yl)acetic acid;zinc
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2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid
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alumane;1-ethyl-2-methylimidazole;dihydrochloride
CID 173131459

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (CID 10730724) is [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is Cc1nccn1CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is DWNAHTWDSULLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6P2/c1-5-7-2-3-8(5)4-6(15(9,10)11)16(12,13)14/h2-3,6H,4H2,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 270.12 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 10730724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).