2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile

C21H21N3O — CID 56691774

IUPAC2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1cccnc1
InChIInChI=1S/C21H21N3O/c22-11-21(12-23)17(16-2-1-3-24-10-16)18(21)19(25)20-7-13-4-14(8-20)6-15(5-13)9-20/h1-3,10,13-15,17-18H,4-9H2
InChIKeyJMUBASAFARRKDU-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.61
Rot. Bonds3

About 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile

2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile (PubChem CID 56691774) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
PubChem CID56691774
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1cccnc1
InChIInChI=1S/C21H21N3O/c22-11-21(12-23)17(16-2-1-3-24-10-16)18(21)19(25)20-7-13-4-14(8-20)6-15(5-13)9-20/h1-3,10,13-15,17-18H,4-9H2
InChIKeyJMUBASAFARRKDU-UHFFFAOYSA-N
XLogP3.61
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile?
The IUPAC name of 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile (CID 56691774) is 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile?
The canonical SMILES for 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile is N#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1cccnc1.
What is the InChIKey of 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile?
The InChIKey is JMUBASAFARRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-11-21(12-23)17(16-2-1-3-24-10-16)18(21)19(25)20-7-13-4-14(8-20)6-15(5-13)9-20/h1-3,10,13-15,17-18H,4-9H2.
What are the key properties of 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile?
2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 56691774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).