1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol

C8H14N2O3 — CID 5246737

IUPAC1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol
SMILESCC1C=CCC(C(O)C[N+](=O)[O-])N1
InChIInChI=1S/C8H14N2O3/c1-6-3-2-4-7(9-6)8(11)5-10(12)13/h2-3,6-9,11H,4-5H2,1H3
InChIKeyXSHFYACTHTVNDP-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.07
Rot. Bonds3

About 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol

1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol (PubChem CID 5246737) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol.

Molecular Properties

Compound Name1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol
PubChem CID5246737
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol
SMILESCC1C=CCC(C(O)C[N+](=O)[O-])N1
InChIInChI=1S/C8H14N2O3/c1-6-3-2-4-7(9-6)8(11)5-10(12)13/h2-3,6-9,11H,4-5H2,1H3
InChIKeyXSHFYACTHTVNDP-UHFFFAOYSA-N
XLogP-0.07
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol?
The IUPAC name of 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol (CID 5246737) is 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol.
What is the SMILES notation for 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol?
The canonical SMILES for 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol is CC1C=CCC(C(O)C[N+](=O)[O-])N1.
What is the InChIKey of 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol?
The InChIKey is XSHFYACTHTVNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6-3-2-4-7(9-6)8(11)5-10(12)13/h2-3,6-9,11H,4-5H2,1H3.
What are the key properties of 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol?
1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol has a molecular weight of 186.21 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-2-nitroethanol is sourced from PubChem (CID 5246737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).