(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone

C13H15IN2O4 — CID 106812725

IUPAC(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
SMILESCC(C)C1(O)CN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1
InChIInChI=1S/C13H15IN2O4/c1-8(2)13(18)6-15(7-13)12(17)10-5-9(16(19)20)3-4-11(10)14/h3-5,8,18H,6-7H2,1-2H3
InChIKeyDGXKSVKNRACKNR-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.04
Rot. Bonds3

About (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone

(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone (PubChem CID 106812725) has the molecular formula C13H15IN2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
PubChem CID106812725
Molecular FormulaC13H15IN2O4
Molecular Weight390.18 g/mol
Exact Mass390.01
IUPAC Name(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
SMILESCC(C)C1(O)CN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1
InChIInChI=1S/C13H15IN2O4/c1-8(2)13(18)6-15(7-13)12(17)10-5-9(16(19)20)3-4-11(10)14/h3-5,8,18H,6-7H2,1-2H3
InChIKeyDGXKSVKNRACKNR-UHFFFAOYSA-N
XLogP2.04
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.04
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

(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55922520
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
CID 104541039
2-iodo-5-nitrobenzoic acid
CID 3848745
[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55866995
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 55842422
2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
CID 115759649
1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957732
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone?
The IUPAC name of (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone (CID 106812725) is (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone is CC(C)C1(O)CN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1.
What is the InChIKey of (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone?
The InChIKey is DGXKSVKNRACKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O4/c1-8(2)13(18)6-15(7-13)12(17)10-5-9(16(19)20)3-4-11(10)14/h3-5,8,18H,6-7H2,1-2H3.
What are the key properties of (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone?
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone has a molecular weight of 390.18 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone is sourced from PubChem (CID 106812725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).