cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol

C11H16N4O3 — CID 10354832

IUPACcis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol
SMILESO=[N+]([O-])c1nccn1C1CCC[C@H](N2CC2)[C@H]1O
InChIInChI=1S/C11H16N4O3/c16-10-8(13-6-7-13)2-1-3-9(10)14-5-4-12-11(14)15(17)18/h4-5,8-10,16H,1-3,6-7H2/t8-,9?,10+/m0/s1
InChIKeyDOVMGEHBLIOQFK-DJBFQZMMSA-N
MW252.27 g/mol
LogP0.56
Rot. Bonds3

About cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol

cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol (PubChem CID 10354832) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol
PubChem CID10354832
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namecis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol
SMILESO=[N+]([O-])c1nccn1C1CCC[C@H](N2CC2)[C@H]1O
InChIInChI=1S/C11H16N4O3/c16-10-8(13-6-7-13)2-1-3-9(10)14-5-4-12-11(14)15(17)18/h4-5,8-10,16H,1-3,6-7H2/t8-,9?,10+/m0/s1
InChIKeyDOVMGEHBLIOQFK-DJBFQZMMSA-N
XLogP0.56
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.56
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 cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol (CID 10354832) is cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol is O=[N+]([O-])c1nccn1C1CCC[C@H](N2CC2)[C@H]1O.
What is the InChIKey of cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol?
The InChIKey is DOVMGEHBLIOQFK-DJBFQZMMSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10-8(13-6-7-13)2-1-3-9(10)14-5-4-12-11(14)15(17)18/h4-5,8-10,16H,1-3,6-7H2/t8-,9?,10+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol?
cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol has a molecular weight of 252.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 10354832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).