(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

C17H14Cl2IN3O3 — CID 2896488

IUPAC(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(I)ccc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14Cl2IN3O3/c18-11-1-4-15(16(9-11)23(25)26)21-5-7-22(8-6-21)17(24)13-10-12(20)2-3-14(13)19/h1-4,9-10H,5-8H2
InChIKeyNWXYAMBRUYJJPI-UHFFFAOYSA-N
MW506.13 g/mol
LogP4.47
Rot. Bonds3

About (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2896488) has the molecular formula C17H14Cl2IN3O3 and a molecular weight of 506.13 g/mol. Its IUPAC name is (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2896488
Molecular FormulaC17H14Cl2IN3O3
Molecular Weight506.13 g/mol
Exact Mass504.95
IUPAC Name(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(I)ccc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14Cl2IN3O3/c18-11-1-4-15(16(9-11)23(25)26)21-5-7-22(8-6-21)17(24)13-10-12(20)2-3-14(13)19/h1-4,9-10H,5-8H2
InChIKeyNWXYAMBRUYJJPI-UHFFFAOYSA-N
XLogP4.47
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.13
LogP ≤ 54.47
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-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (CID 2896488) is (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc(I)ccc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is NWXYAMBRUYJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2IN3O3/c18-11-1-4-15(16(9-11)23(25)26)21-5-7-22(8-6-21)17(24)13-10-12(20)2-3-14(13)19/h1-4,9-10H,5-8H2.
What are the key properties of (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 506.13 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2896488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).