ethyl 2-nitro-5-piperazin-1-ylbenzoate

C13H17N3O4 — CID 68652562

IUPACethyl 2-nitro-5-piperazin-1-ylbenzoate
SMILESCCOC(=O)c1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)11-9-10(3-4-12(11)16(18)19)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyNDDMPWYALYHLSR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-nitro-5-piperazin-1-ylbenzoate

ethyl 2-nitro-5-piperazin-1-ylbenzoate (PubChem CID 68652562) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 2-nitro-5-piperazin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-piperazin-1-ylbenzoate
PubChem CID68652562
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 2-nitro-5-piperazin-1-ylbenzoate
SMILESCCOC(=O)c1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)11-9-10(3-4-12(11)16(18)19)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyNDDMPWYALYHLSR-UHFFFAOYSA-N
XLogP1.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
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

1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate
CID 59238189
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-piperazin-1-ylbenzoate?
The IUPAC name of ethyl 2-nitro-5-piperazin-1-ylbenzoate (CID 68652562) is ethyl 2-nitro-5-piperazin-1-ylbenzoate.
What is the SMILES notation for ethyl 2-nitro-5-piperazin-1-ylbenzoate?
The canonical SMILES for ethyl 2-nitro-5-piperazin-1-ylbenzoate is CCOC(=O)c1cc(N2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-piperazin-1-ylbenzoate?
The InChIKey is NDDMPWYALYHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)11-9-10(3-4-12(11)16(18)19)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of ethyl 2-nitro-5-piperazin-1-ylbenzoate?
ethyl 2-nitro-5-piperazin-1-ylbenzoate has a molecular weight of 279.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-piperazin-1-ylbenzoate is sourced from PubChem (CID 68652562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).