8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C16H17N3O — CID 139797967

IUPAC8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CC(=O)N1C2CCC1CC(C#N)(c1cccnc1)C2
InChIInChI=1S/C16H17N3O/c1-2-15(20)19-13-5-6-14(19)9-16(8-13,11-17)12-4-3-7-18-10-12/h2-4,7,10,13-14H,1,5-6,8-9H2
InChIKeyAUJSQWXOIGUXOK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.18
Rot. Bonds2

About 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 139797967) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID139797967
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CC(=O)N1C2CCC1CC(C#N)(c1cccnc1)C2
InChIInChI=1S/C16H17N3O/c1-2-15(20)19-13-5-6-14(19)9-16(8-13,11-17)12-4-3-7-18-10-12/h2-4,7,10,13-14H,1,5-6,8-9H2
InChIKeyAUJSQWXOIGUXOK-UHFFFAOYSA-N
XLogP2.18
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 139797967) is 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile is C=CC(=O)N1C2CCC1CC(C#N)(c1cccnc1)C2.
What is the InChIKey of 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is AUJSQWXOIGUXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-15(20)19-13-5-6-14(19)9-16(8-13,11-17)12-4-3-7-18-10-12/h2-4,7,10,13-14H,1,5-6,8-9H2.
What are the key properties of 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 139797967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).