adamantane-1,3-dicarbonitrile

C12H14N2 — CID 11148137

IUPACadamantane-1,3-dicarbonitrile
SMILESN#CC12CC3CC(C1)CC(C#N)(C3)C2
InChIInChI=1S/C12H14N2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10H,1-6H2
InChIKeyIKQLLMXNIOWBHF-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.62
Rot. Bonds

About adamantane-1,3-dicarbonitrile

adamantane-1,3-dicarbonitrile (PubChem CID 11148137) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is adamantane-1,3-dicarbonitrile.

Molecular Properties

Compound Nameadamantane-1,3-dicarbonitrile
PubChem CID11148137
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Nameadamantane-1,3-dicarbonitrile
SMILESN#CC12CC3CC(C1)CC(C#N)(C3)C2
InChIInChI=1S/C12H14N2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10H,1-6H2
InChIKeyIKQLLMXNIOWBHF-UHFFFAOYSA-N
XLogP2.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of adamantane-1,3-dicarbonitrile?
The IUPAC name of adamantane-1,3-dicarbonitrile (CID 11148137) is adamantane-1,3-dicarbonitrile.
What is the SMILES notation for adamantane-1,3-dicarbonitrile?
The canonical SMILES for adamantane-1,3-dicarbonitrile is N#CC12CC3CC(C1)CC(C#N)(C3)C2.
What is the InChIKey of adamantane-1,3-dicarbonitrile?
The InChIKey is IKQLLMXNIOWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10H,1-6H2.
What are the key properties of adamantane-1,3-dicarbonitrile?
adamantane-1,3-dicarbonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,3-dicarbonitrile is sourced from PubChem (CID 11148137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).