5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide

C13H17N3O4 — CID 102741361

IUPAC5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
SMILESCN1CCCC(NC(=O)c2cc(O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-15-6-2-3-9(8-15)14-13(18)11-7-10(17)4-5-12(11)16(19)20/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,14,18)
InChIKeyNXZQCAHOUNEVAW-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.12
Rot. Bonds3

About 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide

5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide (PubChem CID 102741361) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
PubChem CID102741361
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
SMILESCN1CCCC(NC(=O)c2cc(O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-15-6-2-3-9(8-15)14-13(18)11-7-10(17)4-5-12(11)16(19)20/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,14,18)
InChIKeyNXZQCAHOUNEVAW-UHFFFAOYSA-N
XLogP1.12
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.12
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

5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146
N-(1-cyclopropylpyrrolidin-3-yl)-5-hydroxy-2-nitrobenzamide
CID 102741670
5-hydroxy-2-nitro-N-(oxan-3-yl)benzamide
CID 102741811
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
CID 103800110
2-hydroxy-N-(1-methylpiperidin-3-yl)benzamide
CID 47344376
5-hydroxy-N-(2-methylcycloheptyl)-2-nitrobenzamide
CID 107076139
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
5-hydroxy-2-nitro-N-piperidin-1-ylbenzamide
CID 107076391
2,4-dibromo-N-(1-methylpiperidin-3-yl)benzamide
CID 103882624
3-hydroxy-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide
CID 80706689
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide (CID 102741361) is 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide is CN1CCCC(NC(=O)c2cc(O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
The InChIKey is NXZQCAHOUNEVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-6-2-3-9(8-15)14-13(18)11-7-10(17)4-5-12(11)16(19)20/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,14,18).
What are the key properties of 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 102741361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).