2-oxoadamantane-1-carbonitrile

C11H13NO — CID 18942877

IUPAC2-oxoadamantane-1-carbonitrile
SMILESN#CC12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C11H13NO/c12-6-11-4-7-1-8(5-11)3-9(2-7)10(11)13/h7-9H,1-5H2
InChIKeyZFVQQYIGZZEZLA-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.91
Rot. Bonds

About 2-oxoadamantane-1-carbonitrile

2-oxoadamantane-1-carbonitrile (PubChem CID 18942877) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-oxoadamantane-1-carbonitrile.

Molecular Properties

Compound Name2-oxoadamantane-1-carbonitrile
PubChem CID18942877
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-oxoadamantane-1-carbonitrile
SMILESN#CC12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C11H13NO/c12-6-11-4-7-1-8(5-11)3-9(2-7)10(11)13/h7-9H,1-5H2
InChIKeyZFVQQYIGZZEZLA-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxoadamantane-1-carbonitrile?
The IUPAC name of 2-oxoadamantane-1-carbonitrile (CID 18942877) is 2-oxoadamantane-1-carbonitrile.
What is the SMILES notation for 2-oxoadamantane-1-carbonitrile?
The canonical SMILES for 2-oxoadamantane-1-carbonitrile is N#CC12CC3CC(CC(C3)C1=O)C2.
What is the InChIKey of 2-oxoadamantane-1-carbonitrile?
The InChIKey is ZFVQQYIGZZEZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c12-6-11-4-7-1-8(5-11)3-9(2-7)10(11)13/h7-9H,1-5H2.
What are the key properties of 2-oxoadamantane-1-carbonitrile?
2-oxoadamantane-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoadamantane-1-carbonitrile is sourced from PubChem (CID 18942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).