2-piperidin-1-ylethyl 3-nitrobenzoate

C14H18N2O4 — CID 790139

IUPAC2-piperidin-1-ylethyl 3-nitrobenzoate
SMILESO=C(OCCN1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c17-14(12-5-4-6-13(11-12)16(18)19)20-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2
InChIKeyFEGMIBDDEIQHPE-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.24
Rot. Bonds5

About 2-piperidin-1-ylethyl 3-nitrobenzoate

2-piperidin-1-ylethyl 3-nitrobenzoate (PubChem CID 790139) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 3-nitrobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 3-nitrobenzoate
PubChem CID790139
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-piperidin-1-ylethyl 3-nitrobenzoate
SMILESO=C(OCCN1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c17-14(12-5-4-6-13(11-12)16(18)19)20-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2
InChIKeyFEGMIBDDEIQHPE-UHFFFAOYSA-N
XLogP2.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
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

4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
CID 18766249
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
3-methylbutyl 3-nitrobenzoate
CID 14027693
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 7768777
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
2-piperidin-1-ylethyl 4-bromobenzoate
CID 755742
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 3-nitrobenzoate?
The IUPAC name of 2-piperidin-1-ylethyl 3-nitrobenzoate (CID 790139) is 2-piperidin-1-ylethyl 3-nitrobenzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 3-nitrobenzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 3-nitrobenzoate is O=C(OCCN1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-piperidin-1-ylethyl 3-nitrobenzoate?
The InChIKey is FEGMIBDDEIQHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-14(12-5-4-6-13(11-12)16(18)19)20-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2.
What are the key properties of 2-piperidin-1-ylethyl 3-nitrobenzoate?
2-piperidin-1-ylethyl 3-nitrobenzoate has a molecular weight of 278.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 3-nitrobenzoate is sourced from PubChem (CID 790139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).