(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone

C17H14Cl2N4O5 — CID 22778253

IUPAC(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14Cl2N4O5/c18-12-5-4-11(10-15(12)23(27)28)17(24)21-8-6-20(7-9-21)16-13(19)2-1-3-14(16)22(25)26/h1-5,10H,6-9H2
InChIKeyMEMGHWBNHVVJNB-UHFFFAOYSA-N
MW425.23 g/mol
LogP3.77
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 22778253) has the molecular formula C17H14Cl2N4O5 and a molecular weight of 425.23 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
PubChem CID22778253
Molecular FormulaC17H14Cl2N4O5
Molecular Weight425.23 g/mol
Exact Mass424.03
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14Cl2N4O5/c18-12-5-4-11(10-15(12)23(27)28)17(24)21-8-6-20(7-9-21)16-13(19)2-1-3-14(16)22(25)26/h1-5,10H,6-9H2
InChIKeyMEMGHWBNHVVJNB-UHFFFAOYSA-N
XLogP3.77
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 22778376
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
CID 2958691
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone (CID 22778253) is (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is MEMGHWBNHVVJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O5/c18-12-5-4-11(10-15(12)23(27)28)17(24)21-8-6-20(7-9-21)16-13(19)2-1-3-14(16)22(25)26/h1-5,10H,6-9H2.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 425.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22778253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).