2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide

C7H10N3O6P — CID 175673949

IUPAC2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCc1ncc([N+](=O)[O-])n1CC1COP(=O)(O)O1
InChIInChI=1S/C7H10N3O6P/c1-5-8-2-7(10(11)12)9(5)3-6-4-15-17(13,14)16-6/h2,6H,3-4H2,1H3,(H,13,14)
InChIKeySKRNXVXUQHUHOP-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.62
Rot. Bonds3

About 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide

2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 175673949) has the molecular formula C7H10N3O6P and a molecular weight of 263.15 g/mol. Its IUPAC name is 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID175673949
Molecular FormulaC7H10N3O6P
Molecular Weight263.15 g/mol
Exact Mass263.03
IUPAC Name2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCc1ncc([N+](=O)[O-])n1CC1COP(=O)(O)O1
InChIInChI=1S/C7H10N3O6P/c1-5-8-2-7(10(11)12)9(5)3-6-4-15-17(13,14)16-6/h2,6H,3-4H2,1H3,(H,13,14)
InChIKeySKRNXVXUQHUHOP-UHFFFAOYSA-N
XLogP0.62
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole
CID 3009121
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)-1-piperidin-1-ylethanone
CID 134052222

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide (CID 175673949) is 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide is Cc1ncc([N+](=O)[O-])n1CC1COP(=O)(O)O1.
What is the InChIKey of 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is SKRNXVXUQHUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3O6P/c1-5-8-2-7(10(11)12)9(5)3-6-4-15-17(13,14)16-6/h2,6H,3-4H2,1H3,(H,13,14).
What are the key properties of 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide?
2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 263.15 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 175673949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).