3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid

C14H18N2O4 — CID 82784571

IUPAC3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
SMILESCCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O4/c1-2-10-4-3-7-15(9-10)13-8-11(14(17)18)5-6-12(13)16(19)20/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyXFMWPNLRWFFEKD-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.92
Rot. Bonds4

About 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid

3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid (PubChem CID 82784571) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
PubChem CID82784571
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
SMILESCCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O4/c1-2-10-4-3-7-15(9-10)13-8-11(14(17)18)5-6-12(13)16(19)20/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyXFMWPNLRWFFEKD-UHFFFAOYSA-N
XLogP2.92
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.92
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

3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid (CID 82784571) is 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid is CCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid?
The InChIKey is XFMWPNLRWFFEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-10-4-3-7-15(9-10)13-8-11(14(17)18)5-6-12(13)16(19)20/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid?
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 82784571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).