ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate

C15H20ClN3O4 — CID 56773097

IUPACethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)c(N2CCN(CC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20ClN3O4/c1-3-17-5-7-18(8-6-17)14-12(16)9-11(15(20)23-4-2)10-13(14)19(21)22/h9-10H,3-8H2,1-2H3
InChIKeyKLQAHSGYOCVPIH-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate

ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate (PubChem CID 56773097) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
PubChem CID56773097
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Nameethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)c(N2CCN(CC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20ClN3O4/c1-3-17-5-7-18(8-6-17)14-12(16)9-11(15(20)23-4-2)10-13(14)19(21)22/h9-10H,3-8H2,1-2H3
InChIKeyKLQAHSGYOCVPIH-UHFFFAOYSA-N
XLogP2.57
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.57
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'}

Analyze ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide
CID 56773092
1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
CID 50879491
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 17017756
ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 132593782
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17334046
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate (CID 56773097) is ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate is CCOC(=O)c1cc(Cl)c(N2CCN(CC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
The InChIKey is KLQAHSGYOCVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-3-17-5-7-18(8-6-17)14-12(16)9-11(15(20)23-4-2)10-13(14)19(21)22/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate has a molecular weight of 341.80 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 56773097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).