4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid

C12H15N3O5 — CID 90110418

IUPAC4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H15N3O5/c1-20-11-3-2-9(15(18)19)8-10(11)13-4-6-14(7-5-13)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyJHGBHZBHENIKAN-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.40
Rot. Bonds3

About 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid

4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid (PubChem CID 90110418) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
PubChem CID90110418
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H15N3O5/c1-20-11-3-2-9(15(18)19)8-10(11)13-4-6-14(7-5-13)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyJHGBHZBHENIKAN-UHFFFAOYSA-N
XLogP1.40
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 87679317
(E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 67663218
N-(2-methoxy-5-nitrophenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108532358
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid (CID 90110418) is 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid is COc1ccc([N+](=O)[O-])cc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid?
The InChIKey is JHGBHZBHENIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-11-3-2-9(15(18)19)8-10(11)13-4-6-14(7-5-13)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid?
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 90110418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).