1-(1-adamantyl)adamantane-2-carbonitrile

C21H29N — CID 152722083

IUPAC1-(1-adamantyl)adamantane-2-carbonitrile
SMILESN#CC1C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C21H29N/c22-12-19-18-5-16-4-17(6-18)11-21(19,10-16)20-7-13-1-14(8-20)3-15(2-13)9-20/h13-19H,1-11H2
InChIKeyZVVNNEVXIXGRHD-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.17
Rot. Bonds1

About 1-(1-adamantyl)adamantane-2-carbonitrile

1-(1-adamantyl)adamantane-2-carbonitrile (PubChem CID 152722083) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-(1-adamantyl)adamantane-2-carbonitrile.

Molecular Properties

Compound Name1-(1-adamantyl)adamantane-2-carbonitrile
PubChem CID152722083
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name1-(1-adamantyl)adamantane-2-carbonitrile
SMILESN#CC1C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C21H29N/c22-12-19-18-5-16-4-17(6-18)11-21(19,10-16)20-7-13-1-14(8-20)3-15(2-13)9-20/h13-19H,1-11H2
InChIKeyZVVNNEVXIXGRHD-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)-2-methyladamantane
CID 70177781
1,2-diethynyladamantane
CID 19833515
5-(1-adamantyl)adamantan-2-ol
CID 68898703
5-methyladamantane-2-carbonitrile
CID 58192708
2-hydroxyadamantane-1-carbonitrile
CID 121217220
2,2-difluorocyclopropane-1-carbonitrile
CID 11672662
1-adamantylazanium thiocyanate
CID 2777914
(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile
CID 122366857
(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
CID 14223762
(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
CID 14223768
4-methyladamantane-1-carbonitrile
CID 58391790
1-aminoadamantan-2-ol
CID 12563267

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)adamantane-2-carbonitrile?
The IUPAC name of 1-(1-adamantyl)adamantane-2-carbonitrile (CID 152722083) is 1-(1-adamantyl)adamantane-2-carbonitrile.
What is the SMILES notation for 1-(1-adamantyl)adamantane-2-carbonitrile?
The canonical SMILES for 1-(1-adamantyl)adamantane-2-carbonitrile is N#CC1C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3.
What is the InChIKey of 1-(1-adamantyl)adamantane-2-carbonitrile?
The InChIKey is ZVVNNEVXIXGRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c22-12-19-18-5-16-4-17(6-18)11-21(19,10-16)20-7-13-1-14(8-20)3-15(2-13)9-20/h13-19H,1-11H2.
What are the key properties of 1-(1-adamantyl)adamantane-2-carbonitrile?
1-(1-adamantyl)adamantane-2-carbonitrile has a molecular weight of 295.47 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)adamantane-2-carbonitrile is sourced from PubChem (CID 152722083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).