(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol

C6H9N3O4 — CID 10702803

IUPAC(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1C[14C@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-/m0/s1/i5+2
InChIKeyNUGLIYXAARVRPQ-YDUYVQCESA-N
MW189.15 g/mol
LogP-0.86
Rot. Bonds4

About (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol

(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol (PubChem CID 10702803) has the molecular formula C6H9N3O4 and a molecular weight of 189.15 g/mol. Its IUPAC name is (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol
PubChem CID10702803
Molecular FormulaC6H9N3O4
Molecular Weight189.15 g/mol
Exact Mass189.06
IUPAC Name(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1C[14C@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-/m0/s1/i5+2
InChIKeyNUGLIYXAARVRPQ-YDUYVQCESA-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 ≤ 500189.15
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'}

Analyze (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-nitroimidazole
CID 19802537
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
2,2-difluoro-3-(2-nitroimidazol-1-yl)propan-1-ol
CID 14853144
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
2-(2-nitroimidazol-1-yl)ethanimidamide
CID 121403945
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole
CID 10844893
2-nitro-1-pent-3-ynylimidazole
CID 89320672
2-nitro-1-(2,2,3,3-tetrafluoropentyl)imidazole
CID 89204498
1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
CID 22904731

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol?
The IUPAC name of (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol (CID 10702803) is (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol?
The canonical SMILES for (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol is O=[N+]([O-])c1nccn1C[14C@H](O)CO.
What is the InChIKey of (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol?
The InChIKey is NUGLIYXAARVRPQ-YDUYVQCESA-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-/m0/s1/i5+2.
What are the key properties of (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol?
(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol has a molecular weight of 189.15 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 (2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol is sourced from PubChem (CID 10702803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).