1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium

C14H21N2O2+ — CID 134970240

IUPAC1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium
SMILESC[n+]1cc([N+](=O)[O-])cc2c1CCCCCCCC2
InChIInChI=1S/C14H21N2O2/c1-15-11-13(16(17)18)10-12-8-6-4-2-3-5-7-9-14(12)15/h10-11H,2-9H2,1H3/q+1
InChIKeyLSEMDVYUWKQMML-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.86
Rot. Bonds1

About 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium

1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium (PubChem CID 134970240) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium
PubChem CID134970240
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium
SMILESC[n+]1cc([N+](=O)[O-])cc2c1CCCCCCCC2
InChIInChI=1S/C14H21N2O2/c1-15-11-13(16(17)18)10-12-8-6-4-2-3-5-7-9-14(12)15/h10-11H,2-9H2,1H3/q+1
InChIKeyLSEMDVYUWKQMML-UHFFFAOYSA-N
XLogP2.86
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium?
The IUPAC name of 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium (CID 134970240) is 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium.
What is the SMILES notation for 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium?
The canonical SMILES for 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium is C[n+]1cc([N+](=O)[O-])cc2c1CCCCCCCC2.
What is the InChIKey of 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium?
The InChIKey is LSEMDVYUWKQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O2/c1-15-11-13(16(17)18)10-12-8-6-4-2-3-5-7-9-14(12)15/h10-11H,2-9H2,1H3/q+1.
What are the key properties of 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium?
1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium has a molecular weight of 249.33 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyridin-1-ium is sourced from PubChem (CID 134970240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).