3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol

C12H13IN2O3 — CID 66080541

IUPAC3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
SMILESO=[N+]([O-])c1cc(I)ccc1N1CC(O)(C2CC2)C1
InChIInChI=1S/C12H13IN2O3/c13-9-3-4-10(11(5-9)15(17)18)14-6-12(16,7-14)8-1-2-8/h3-5,8,16H,1-2,6-7H2
InChIKeyWHEJCCXHWDRKQA-UHFFFAOYSA-N
MW360.15 g/mol
LogP2.16
Rot. Bonds3

About 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol

3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol (PubChem CID 66080541) has the molecular formula C12H13IN2O3 and a molecular weight of 360.15 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
PubChem CID66080541
Molecular FormulaC12H13IN2O3
Molecular Weight360.15 g/mol
Exact Mass360.00
IUPAC Name3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
SMILESO=[N+]([O-])c1cc(I)ccc1N1CC(O)(C2CC2)C1
InChIInChI=1S/C12H13IN2O3/c13-9-3-4-10(11(5-9)15(17)18)14-6-12(16,7-14)8-1-2-8/h3-5,8,16H,1-2,6-7H2
InChIKeyWHEJCCXHWDRKQA-UHFFFAOYSA-N
XLogP2.16
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212613
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane
CID 102850703
[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine
CID 66081113
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 66079759
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
CID 133497795

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol?
The IUPAC name of 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol (CID 66080541) is 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol.
What is the SMILES notation for 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol?
The canonical SMILES for 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol is O=[N+]([O-])c1cc(I)ccc1N1CC(O)(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol?
The InChIKey is WHEJCCXHWDRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O3/c13-9-3-4-10(11(5-9)15(17)18)14-6-12(16,7-14)8-1-2-8/h3-5,8,16H,1-2,6-7H2.
What are the key properties of 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol?
3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol has a molecular weight of 360.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol is sourced from PubChem (CID 66080541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).