(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

C8H12N4O3 — CID 54146711

IUPAC(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1C[C@@H](O)CN1CC1
InChIInChI=1S/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2/t7-/m0/s1
InChIKeyOEWYWFJWBZNJJG-ZETCQYMHSA-N
MW212.21 g/mol
LogP-0.53
Rot. Bonds5

About (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 54146711) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID54146711
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1C[C@@H](O)CN1CC1
InChIInChI=1S/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2/t7-/m0/s1
InChIKeyOEWYWFJWBZNJJG-ZETCQYMHSA-N
XLogP-0.53
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 24822094
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
CID 15691710
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-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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 54146711) is (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1nccn1C[C@@H](O)CN1CC1.
What is the InChIKey of (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is OEWYWFJWBZNJJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2/t7-/m0/s1.
What are the key properties of (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 212.21 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 54146711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).