9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene

C15H19N3O2 — CID 142853173

IUPAC9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene
SMILESCN1CC=C(C2=CNC3C=CC([N+](=O)[O-])=CC2C3)CC1
InChIInChI=1S/C15H19N3O2/c1-17-6-4-11(5-7-17)15-10-16-13-2-3-14(18(19)20)9-12(15)8-13/h2-4,9-10,12-13,16H,5-8H2,1H3
InChIKeyXTWGWSKCNDBTAB-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.84
Rot. Bonds2

About 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene

9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene (PubChem CID 142853173) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene.

Molecular Properties

Compound Name9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene
PubChem CID142853173
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene
SMILESCN1CC=C(C2=CNC3C=CC([N+](=O)[O-])=CC2C3)CC1
InChIInChI=1S/C15H19N3O2/c1-17-6-4-11(5-7-17)15-10-16-13-2-3-14(18(19)20)9-12(15)8-13/h2-4,9-10,12-13,16H,5-8H2,1H3
InChIKeyXTWGWSKCNDBTAB-UHFFFAOYSA-N
XLogP1.84
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-methoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]formamide
CID 121269095
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitropyridin-4-amine
CID 166162094
2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile
CID 170324676
1-methyl-4-(4-nitrophenoxy)-3,6-dihydro-2H-pyridine
CID 10059915
3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
CID 22561841
1,4-dimethyl-3,6-dihydro-2H-pyridine;propane
CID 178031639
(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
CID 124848141
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetaldehyde
CID 57288665
2-nitro-5-propylcyclohexa-1,3-diene
CID 89219086
1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-propan-2-ylpiperidine
CID 159802692
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole
CID 159304325
4-bromo-1-methyl-3,6-dihydro-2H-pyridine;hydrobromide
CID 86280179

Frequently Asked Questions

What is the IUPAC name of 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene?
The IUPAC name of 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene (CID 142853173) is 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene.
What is the SMILES notation for 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene?
The canonical SMILES for 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene is CN1CC=C(C2=CNC3C=CC([N+](=O)[O-])=CC2C3)CC1.
What is the InChIKey of 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene?
The InChIKey is XTWGWSKCNDBTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17-6-4-11(5-7-17)15-10-16-13-2-3-14(18(19)20)9-12(15)8-13/h2-4,9-10,12-13,16H,5-8H2,1H3.
What are the key properties of 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene?
9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene has a molecular weight of 273.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitro-7-azabicyclo[4.3.1]deca-2,4,8-triene is sourced from PubChem (CID 142853173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).