2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid

C14H18N2O5 — CID 102959385

IUPAC2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
SMILESCC1CCN(Cc2cccc([N+](=O)[O-])c2C(=O)O)CC1O
InChIInChI=1S/C14H18N2O5/c1-9-5-6-15(8-12(9)17)7-10-3-2-4-11(16(20)21)13(10)14(18)19/h2-4,9,12,17H,5-8H2,1H3,(H,18,19)
InChIKeyLTQQKZLTIMCTBU-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.50
Rot. Bonds4

About 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid

2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid (PubChem CID 102959385) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
PubChem CID102959385
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
SMILESCC1CCN(Cc2cccc([N+](=O)[O-])c2C(=O)O)CC1O
InChIInChI=1S/C14H18N2O5/c1-9-5-6-15(8-12(9)17)7-10-3-2-4-11(16(20)21)13(10)14(18)19/h2-4,9,12,17H,5-8H2,1H3,(H,18,19)
InChIKeyLTQQKZLTIMCTBU-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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

2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
CID 104825886
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 102966676
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
CID 104825911
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid (CID 102959385) is 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid is CC1CCN(Cc2cccc([N+](=O)[O-])c2C(=O)O)CC1O.
What is the InChIKey of 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
The InChIKey is LTQQKZLTIMCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-5-6-15(8-12(9)17)7-10-3-2-4-11(16(20)21)13(10)14(18)19/h2-4,9,12,17H,5-8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 102959385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).