4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid

C15H18N2O6 — CID 170219323

IUPAC4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)OCCN1CCCCC1
InChIInChI=1S/C15H18N2O6/c18-14(19)12-5-4-11(17(21)22)10-13(12)15(20)23-9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2,(H,18,19)
InChIKeyZUJYBTDQMSFYOC-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.94
Rot. Bonds6

About 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid

4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid (PubChem CID 170219323) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
PubChem CID170219323
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)OCCN1CCCCC1
InChIInChI=1S/C15H18N2O6/c18-14(19)12-5-4-11(17(21)22)10-13(12)15(20)23-9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2,(H,18,19)
InChIKeyZUJYBTDQMSFYOC-UHFFFAOYSA-N
XLogP1.94
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.94
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

2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid?
The IUPAC name of 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid (CID 170219323) is 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid?
The canonical SMILES for 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)OCCN1CCCCC1.
What is the InChIKey of 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid?
The InChIKey is ZUJYBTDQMSFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-14(19)12-5-4-11(17(21)22)10-13(12)15(20)23-9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2,(H,18,19).
What are the key properties of 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid?
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid is sourced from PubChem (CID 170219323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).