4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid

C14H18N2O5 — CID 106836203

IUPAC4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
SMILESCC(O)C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O5/c1-9(17)10-4-6-15(7-5-10)12-3-2-11(14(18)19)8-13(12)16(20)21/h2-3,8-10,17H,4-7H2,1H3,(H,18,19)
InChIKeyPTXCIQKZEVUPKT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.89
Rot. Bonds4

About 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid

4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid (PubChem CID 106836203) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
PubChem CID106836203
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
SMILESCC(O)C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O5/c1-9(17)10-4-6-15(7-5-10)12-3-2-11(14(18)19)8-13(12)16(20)21/h2-3,8-10,17H,4-7H2,1H3,(H,18,19)
InChIKeyPTXCIQKZEVUPKT-UHFFFAOYSA-N
XLogP1.89
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
CID 174590845
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid (CID 106836203) is 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid is CC(O)C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid?
The InChIKey is PTXCIQKZEVUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(17)10-4-6-15(7-5-10)12-3-2-11(14(18)19)8-13(12)16(20)21/h2-3,8-10,17H,4-7H2,1H3,(H,18,19).
What are the key properties of 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid?
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 106836203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).