(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol

C6H9N3O4 — CID 76966824

IUPAC(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1C[C@@H](O)CO
InChIInChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2/t5-/m1/s1
InChIKeyNUGLIYXAARVRPQ-RXMQYKEDSA-N
MW187.16 g/mol
LogP-0.86
Rot. Bonds4

About (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol

(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol (PubChem CID 76966824) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
PubChem CID76966824
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1C[C@@H](O)CO
InChIInChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2/t5-/m1/s1
InChIKeyNUGLIYXAARVRPQ-RXMQYKEDSA-N
XLogP-0.86
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 59559006
1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 24822094
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
CID 102361039
1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 21111679
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
CID 102361036
1-ethyl-2-nitroimidazole
CID 19802537
methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
CID 15691710

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol?
The IUPAC name of (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol (CID 76966824) is (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol?
The canonical SMILES for (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol is O=[N+]([O-])c1nccn1C[C@@H](O)CO.
What is the InChIKey of (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol?
The InChIKey is NUGLIYXAARVRPQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2/t5-/m1/s1.
What are the key properties of (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol?
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol has a molecular weight of 187.16 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 76966824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).