N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide

C13H17N3O4 — CID 107681482

IUPACN-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)Nc2c(O)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-9-4-3-7-15(8-9)13(18)14-12-10(16(19)20)5-2-6-11(12)17/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,14,18)
InChIKeySPCVAFXMILREDQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.56
Rot. Bonds2

About N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide

N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide (PubChem CID 107681482) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide
PubChem CID107681482
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)Nc2c(O)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-9-4-3-7-15(8-9)13(18)14-12-10(16(19)20)5-2-6-11(12)17/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,14,18)
InChIKeySPCVAFXMILREDQ-UHFFFAOYSA-N
XLogP2.56
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
CID 167564206
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
3-methyl-N-(2-methyl-6-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47195287
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
1-cyclopropyl-N-(2-hydroxy-6-nitrophenyl)pyrrole-2-carboxamide
CID 107681459
N-(2-hydroxy-6-nitrophenyl)oxolane-2-carboxamide
CID 107681418
N-(3-amino-2,6-dimethylphenyl)-3-methylpiperidine-1-carboxamide
CID 79152846
3-cyclohexyl-N-(2-hydroxy-6-nitrophenyl)propanamide
CID 107681385
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 17311394
N-(2-hydroxy-6-nitrophenyl)-3-oxobutanamide
CID 107681107
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide (CID 107681482) is N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide is CC1CCCN(C(=O)Nc2c(O)cccc2[N+](=O)[O-])C1.
What is the InChIKey of N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide?
The InChIKey is SPCVAFXMILREDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-4-3-7-15(8-9)13(18)14-12-10(16(19)20)5-2-6-11(12)17/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,14,18).
What are the key properties of N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide?
N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 107681482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).