[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid

C9H15N3O11P2 — CID 10309726

IUPAC[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid
SMILESO=C(CCCO[N+](=O)[O-])OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H15N3O11P2/c13-8(2-1-5-22-12(14)15)23-9(24(16,17)18,25(19,20)21)6-11-4-3-10-7-11/h3-4,7H,1-2,5-6H2,(H2,16,17,18)(H2,19,20,21)
InChIKeyRFEGVKGAGDGZNF-UHFFFAOYSA-N
MW403.18 g/mol
LogP-0.58
Rot. Bonds10

About [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid

[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid (PubChem CID 10309726) has the molecular formula C9H15N3O11P2 and a molecular weight of 403.18 g/mol. Its IUPAC name is [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid
PubChem CID10309726
Molecular FormulaC9H15N3O11P2
Molecular Weight403.18 g/mol
Exact Mass403.02
IUPAC Name[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid
SMILESO=C(CCCO[N+](=O)[O-])OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H15N3O11P2/c13-8(2-1-5-22-12(14)15)23-9(24(16,17)18,25(19,20)21)6-11-4-3-10-7-11/h3-4,7H,1-2,5-6H2,(H2,16,17,18)(H2,19,20,21)
InChIKeyRFEGVKGAGDGZNF-UHFFFAOYSA-N
XLogP-0.58
TPSA211.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 173032370
disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
CID 21123000
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
propyl 8-imidazol-1-yloctanoate
CID 54366798
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 87919746
prop-2-enyl dihydrogen phosphate;bis(1-prop-2-enylimidazole)
CID 173050176
tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
CID 165490503
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
CID 139144958
4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 154872835
tert-butyl 2-imidazol-1-ylethyl carbonate
CID 58743666
phosphoric acid;1-propylimidazole
CID 159096406

Frequently Asked Questions

What is the IUPAC name of [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid (CID 10309726) is [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid is O=C(CCCO[N+](=O)[O-])OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid?
The InChIKey is RFEGVKGAGDGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O11P2/c13-8(2-1-5-22-12(14)15)23-9(24(16,17)18,25(19,20)21)6-11-4-3-10-7-11/h3-4,7H,1-2,5-6H2,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid?
[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid has a molecular weight of 403.18 g/mol, XLogP of -0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 10309726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).