(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol

C9H14N4O3 — CID 11775865

IUPAC(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol
SMILESC[C@@H]([C@H](O)Cn1ccnc1[N+](=O)[O-])N1CC1
InChIInChI=1S/C9H14N4O3/c1-7(11-4-5-11)8(14)6-12-3-2-10-9(12)13(15)16/h2-3,7-8,14H,4-6H2,1H3/t7-,8+/m0/s1
InChIKeyMBFSEKWTSIQCCD-JGVFFNPUSA-N
MW226.24 g/mol
LogP-0.14
Rot. Bonds5

About (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol

(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol (PubChem CID 11775865) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol
PubChem CID11775865
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol
SMILESC[C@@H]([C@H](O)Cn1ccnc1[N+](=O)[O-])N1CC1
InChIInChI=1S/C9H14N4O3/c1-7(11-4-5-11)8(14)6-12-3-2-10-9(12)13(15)16/h2-3,7-8,14H,4-6H2,1H3/t7-,8+/m0/s1
InChIKeyMBFSEKWTSIQCCD-JGVFFNPUSA-N
XLogP-0.14
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.14
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol (CID 11775865) is (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol is C[C@@H]([C@H](O)Cn1ccnc1[N+](=O)[O-])N1CC1.
What is the InChIKey of (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol?
The InChIKey is MBFSEKWTSIQCCD-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-7(11-4-5-11)8(14)6-12-3-2-10-9(12)13(15)16/h2-3,7-8,14H,4-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol?
(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol has a molecular weight of 226.24 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol is sourced from PubChem (CID 11775865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).