ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate

C14H16ClN3O5 — CID 799119

IUPACethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H16ClN3O5/c1-2-23-14(20)17-7-5-16(6-8-17)13(19)11-4-3-10(18(21)22)9-12(11)15/h3-4,9H,2,5-8H2,1H3
InChIKeyIZWCHALSAZMKJM-UHFFFAOYSA-N
MW341.75 g/mol
LogP2.16
Rot. Bonds3

About ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate

ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate (PubChem CID 799119) has the molecular formula C14H16ClN3O5 and a molecular weight of 341.75 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate
PubChem CID799119
Molecular FormulaC14H16ClN3O5
Molecular Weight341.75 g/mol
Exact Mass341.08
IUPAC Nameethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H16ClN3O5/c1-2-23-14(20)17-7-5-16(6-8-17)13(19)11-4-3-10(18(21)22)9-12(11)15/h3-4,9H,2,5-8H2,1H3
InChIKeyIZWCHALSAZMKJM-UHFFFAOYSA-N
XLogP2.16
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate (CID 799119) is ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate?
The InChIKey is IZWCHALSAZMKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O5/c1-2-23-14(20)17-7-5-16(6-8-17)13(19)11-4-3-10(18(21)22)9-12(11)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate?
ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate has a molecular weight of 341.75 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-nitrobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 799119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).