(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone

C10H9IN2O4 — CID 75437389

IUPAC(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
SMILESO=C(c1cc(I)cc([N+](=O)[O-])c1)N1CC(O)C1
InChIInChI=1S/C10H9IN2O4/c11-7-1-6(2-8(3-7)13(16)17)10(15)12-4-9(14)5-12/h1-3,9,14H,4-5H2
InChIKeyFPPOSLRMRNOKLI-UHFFFAOYSA-N
MW348.10 g/mol
LogP1.02
Rot. Bonds2

About (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone

(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone (PubChem CID 75437389) has the molecular formula C10H9IN2O4 and a molecular weight of 348.10 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
PubChem CID75437389
Molecular FormulaC10H9IN2O4
Molecular Weight348.10 g/mol
Exact Mass347.96
IUPAC Name(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
SMILESO=C(c1cc(I)cc([N+](=O)[O-])c1)N1CC(O)C1
InChIInChI=1S/C10H9IN2O4/c11-7-1-6(2-8(3-7)13(16)17)10(15)12-4-9(14)5-12/h1-3,9,14H,4-5H2
InChIKeyFPPOSLRMRNOKLI-UHFFFAOYSA-N
XLogP1.02
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.10
LogP ≤ 51.02
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

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
CID 78167756
(3,5-dihydroxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 84582449
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
3-(3-hydroxyazetidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
CID 63106058

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone (CID 75437389) is (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone is O=C(c1cc(I)cc([N+](=O)[O-])c1)N1CC(O)C1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone?
The InChIKey is FPPOSLRMRNOKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O4/c11-7-1-6(2-8(3-7)13(16)17)10(15)12-4-9(14)5-12/h1-3,9,14H,4-5H2.
What are the key properties of (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone?
(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone has a molecular weight of 348.10 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone is sourced from PubChem (CID 75437389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).