[[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid

C5H11N3O6P2 — CID 11011080

IUPAC[[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCn1ccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H11N3O6P2/c1-8-3-2-6-4(8)7-5(15(9,10)11)16(12,13)14/h2-3,5H,1H3,(H,6,7)(H2,9,10,11)(H2,12,13,14)
InChIKeyBQICSGYHDPMTOX-UHFFFAOYSA-N
MW271.11 g/mol
LogP-0.53
Rot. Bonds4

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

[[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 11011080) has the molecular formula C5H11N3O6P2 and a molecular weight of 271.11 g/mol. Its IUPAC name is [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID11011080
Molecular FormulaC5H11N3O6P2
Molecular Weight271.11 g/mol
Exact Mass271.01
IUPAC Name[[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCn1ccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H11N3O6P2/c1-8-3-2-6-4(8)7-5(15(9,10)11)16(12,13)14/h2-3,5H,1H3,(H,6,7)(H2,9,10,11)(H2,12,13,14)
InChIKeyBQICSGYHDPMTOX-UHFFFAOYSA-N
XLogP-0.53
TPSA144.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid (CID 11011080) is [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid is Cn1ccnc1NC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is BQICSGYHDPMTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O6P2/c1-8-3-2-6-4(8)7-5(15(9,10)11)16(12,13)14/h2-3,5H,1H3,(H,6,7)(H2,9,10,11)(H2,12,13,14).
What are the key properties of [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
[[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 271.11 g/mol, XLogP of -0.53, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1-methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11011080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).