ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate

C14H20N3O4+ — CID 7444853

IUPACethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O4/c1-2-21-14(18)16-9-7-15(8-10-16)11-12-5-3-4-6-13(12)17(19)20/h3-6H,2,7-11H2,1H3/p+1
InChIKeyJDBDWCLWWZQKBD-UHFFFAOYSA-O
MW294.33 g/mol
LogP0.45
Rot. Bonds4

About ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate (PubChem CID 7444853) has the molecular formula C14H20N3O4+ and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
PubChem CID7444853
Molecular FormulaC14H20N3O4+
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Nameethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O4/c1-2-21-14(18)16-9-7-15(8-10-16)11-12-5-3-4-6-13(12)17(19)20/h3-6H,2,7-11H2,1H3/p+1
InChIKeyJDBDWCLWWZQKBD-UHFFFAOYSA-O
XLogP0.45
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
CID 6935093
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7334225
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate (CID 7444853) is ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is JDBDWCLWWZQKBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O4/c1-2-21-14(18)16-9-7-15(8-10-16)11-12-5-3-4-6-13(12)17(19)20/h3-6H,2,7-11H2,1H3/p+1.
What are the key properties of ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7444853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).