ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate

C15H19N3O5 — CID 134117752

IUPACethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-3-23-15(20)12-5-4-11(10-13(12)18(21)22)14(19)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyNDGCLJUDJMZCDA-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.16
Rot. Bonds4

About ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate

ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate (PubChem CID 134117752) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
PubChem CID134117752
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-3-23-15(20)12-5-4-11(10-13(12)18(21)22)14(19)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyNDGCLJUDJMZCDA-UHFFFAOYSA-N
XLogP1.16
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.16
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

(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
CID 118286407
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate?
The IUPAC name of ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate (CID 134117752) is ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate.
What is the SMILES notation for ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate?
The canonical SMILES for ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate is CCOC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate?
The InChIKey is NDGCLJUDJMZCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-3-23-15(20)12-5-4-11(10-13(12)18(21)22)14(19)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate?
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate has a molecular weight of 321.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate is sourced from PubChem (CID 134117752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).