methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate

C19H17Cl2N3O5 — CID 2765770

IUPACmethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17Cl2N3O5/c1-29-19(26)13-3-5-16(17(11-13)24(27)28)22-6-8-23(9-7-22)18(25)12-2-4-14(20)15(21)10-12/h2-5,10-11H,6-9H2,1H3
InChIKeyZPQMDJWPKXPLHK-UHFFFAOYSA-N
MW438.27 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate (PubChem CID 2765770) has the molecular formula C19H17Cl2N3O5 and a molecular weight of 438.27 g/mol. Its IUPAC name is methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
PubChem CID2765770
Molecular FormulaC19H17Cl2N3O5
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Namemethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17Cl2N3O5/c1-29-19(26)13-3-5-16(17(11-13)24(27)28)22-6-8-23(9-7-22)18(25)12-2-4-14(20)15(21)10-12/h2-5,10-11H,6-9H2,1H3
InChIKeyZPQMDJWPKXPLHK-UHFFFAOYSA-N
XLogP3.65
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.65
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

methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 23877301
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate (CID 2765770) is methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate?
The InChIKey is ZPQMDJWPKXPLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O5/c1-29-19(26)13-3-5-16(17(11-13)24(27)28)22-6-8-23(9-7-22)18(25)12-2-4-14(20)15(21)10-12/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate has a molecular weight of 438.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 2765770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).