1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol

C13H17N3O3 — CID 89240878

IUPAC1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol
SMILESC=C(O)C1(C)CCCN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3/c1-10(17)13(2)5-3-7-15(9-13)11-4-6-14-8-12(11)16(18)19/h4,6,8,17H,1,3,5,7,9H2,2H3
InChIKeyNRAVOCYAROLXAL-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.67
Rot. Bonds3

About 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol

1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol (PubChem CID 89240878) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol.

Molecular Properties

Compound Name1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol
PubChem CID89240878
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol
SMILESC=C(O)C1(C)CCCN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3/c1-10(17)13(2)5-3-7-15(9-13)11-4-6-14-8-12(11)16(18)19/h4,6,8,17H,1,3,5,7,9H2,2H3
InChIKeyNRAVOCYAROLXAL-UHFFFAOYSA-N
XLogP2.67
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
3-(3,3-difluoropiperidin-1-yl)-4-nitropyridine
CID 86811032
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol?
The IUPAC name of 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol (CID 89240878) is 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol.
What is the SMILES notation for 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol?
The canonical SMILES for 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol is C=C(O)C1(C)CCCN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol?
The InChIKey is NRAVOCYAROLXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(17)13(2)5-3-7-15(9-13)11-4-6-14-8-12(11)16(18)19/h4,6,8,17H,1,3,5,7,9H2,2H3.
What are the key properties of 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol?
1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol has a molecular weight of 263.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol is sourced from PubChem (CID 89240878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).