3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid

C14H18N2O5 — CID 166625008

IUPAC3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1N1CCCC(C)C1
InChIInChI=1S/C14H18N2O5/c1-9-4-3-5-15(8-9)13-11(16(19)20)6-10(14(17)18)7-12(13)21-2/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyMBAOCRXUYBZGJS-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.54
Rot. Bonds4

About 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid

3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid (PubChem CID 166625008) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
PubChem CID166625008
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1N1CCCC(C)C1
InChIInChI=1S/C14H18N2O5/c1-9-4-3-5-15(8-9)13-11(16(19)20)6-10(14(17)18)7-12(13)21-2/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyMBAOCRXUYBZGJS-UHFFFAOYSA-N
XLogP2.54
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid
CID 166624992
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid (CID 166625008) is 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid is COc1cc(C(=O)O)cc([N+](=O)[O-])c1N1CCCC(C)C1.
What is the InChIKey of 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The InChIKey is MBAOCRXUYBZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-4-3-5-15(8-9)13-11(16(19)20)6-10(14(17)18)7-12(13)21-2/h6-7,9H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid?
3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 166625008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).