1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one

C17H22IN3O4 — CID 55922520

IUPAC1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C17H22IN3O4/c1-12(2)3-6-16(22)19-7-9-20(10-8-19)17(23)14-11-13(21(24)25)4-5-15(14)18/h4-5,11-12H,3,6-10H2,1-2H3
InChIKeyAWBXKOOYMOLBFG-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one

1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 55922520) has the molecular formula C17H22IN3O4 and a molecular weight of 459.28 g/mol. Its IUPAC name is 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
PubChem CID55922520
Molecular FormulaC17H22IN3O4
Molecular Weight459.28 g/mol
Exact Mass459.07
IUPAC Name1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C17H22IN3O4/c1-12(2)3-6-16(22)19-7-9-20(10-8-19)17(23)14-11-13(21(24)25)4-5-15(14)18/h4-5,11-12H,3,6-10H2,1-2H3
InChIKeyAWBXKOOYMOLBFG-UHFFFAOYSA-N
XLogP2.92
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
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-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
CID 106812725
[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
4-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120563235
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
2-iodo-5-nitrobenzoic acid
CID 3848745
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 55842422
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one (CID 55922520) is 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1.
What is the InChIKey of 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is AWBXKOOYMOLBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3O4/c1-12(2)3-6-16(22)19-7-9-20(10-8-19)17(23)14-11-13(21(24)25)4-5-15(14)18/h4-5,11-12H,3,6-10H2,1-2H3.
What are the key properties of 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 459.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 55922520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).