sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate

C14H18N3NaO4 — CID 171726172

IUPACsodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
SMILESCC[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H19N3O4.Na/c1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19);/q;+1/p-1/t10-;/m1./s1
InChIKeyLYMVDZODZNIKAW-HNCPQSOCSA-M
MW315.31 g/mol
LogP-2.51
Rot. Bonds4

About sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate

sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate (PubChem CID 171726172) has the molecular formula C14H18N3NaO4 and a molecular weight of 315.31 g/mol. Its IUPAC name is sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namesodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
PubChem CID171726172
Molecular FormulaC14H18N3NaO4
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Namesodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
SMILESCC[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H19N3O4.Na/c1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19);/q;+1/p-1/t10-;/m1./s1
InChIKeyLYMVDZODZNIKAW-HNCPQSOCSA-M
XLogP-2.51
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 5-2.51
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

5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 167590551
sodium;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate;ethyl 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate
CID 167667941
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
CID 155147218
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
CID 114087226
(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317837
4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317841
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate (CID 171726172) is sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate is CC[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
The InChIKey is LYMVDZODZNIKAW-HNCPQSOCSA-M. The full InChI is InChI=1S/C14H19N3O4.Na/c1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19);/q;+1/p-1/t10-;/m1./s1.
What are the key properties of sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate has a molecular weight of 315.31 g/mol, XLogP of -2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 171726172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).