3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide

C15H15N3O — CID 123897865

IUPAC3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide
SMILES[C-]#[N+]C(=O)N1C2C=C(c3cccnc3)CC1CCC2
InChIInChI=1S/C15H15N3O/c1-16-15(19)18-13-5-2-6-14(18)9-12(8-13)11-4-3-7-17-10-11/h3-4,7-8,10,13-14H,2,5-6,9H2
InChIKeyPFONTGNZJPWLQI-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.13
Rot. Bonds1

About 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide

3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide (PubChem CID 123897865) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide.

Molecular Properties

Compound Name3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide
PubChem CID123897865
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide
SMILES[C-]#[N+]C(=O)N1C2C=C(c3cccnc3)CC1CCC2
InChIInChI=1S/C15H15N3O/c1-16-15(19)18-13-5-2-6-14(18)9-12(8-13)11-4-3-7-17-10-11/h3-4,7-8,10,13-14H,2,5-6,9H2
InChIKeyPFONTGNZJPWLQI-UHFFFAOYSA-N
XLogP3.13
TPSA37.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(1S)-9-methyl-3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene
CID 21337396
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968703
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
benzyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966642
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
tert-butyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969306
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969463

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide?
The IUPAC name of 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide (CID 123897865) is 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide.
What is the SMILES notation for 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide?
The canonical SMILES for 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide is [C-]#[N+]C(=O)N1C2C=C(c3cccnc3)CC1CCC2.
What is the InChIKey of 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide?
The InChIKey is PFONTGNZJPWLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-16-15(19)18-13-5-2-6-14(18)9-12(8-13)11-4-3-7-17-10-11/h3-4,7-8,10,13-14H,2,5-6,9H2.
What are the key properties of 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide?
3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide has a molecular weight of 253.30 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carbonyl isocyanide is sourced from PubChem (CID 123897865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).