3-methyladamantane-1-carbonitrile

C12H17N — CID 2795022

IUPAC3-methyladamantane-1-carbonitrile
SMILESCC12CC3CC(C1)CC(C#N)(C3)C2
InChIInChI=1S/C12H17N/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-7H2,1H3
InChIKeyJIQCJFNAOPDTGH-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.12
Rot. Bonds

About 3-methyladamantane-1-carbonitrile

3-methyladamantane-1-carbonitrile (PubChem CID 2795022) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-methyladamantane-1-carbonitrile.

Molecular Properties

Compound Name3-methyladamantane-1-carbonitrile
PubChem CID2795022
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name3-methyladamantane-1-carbonitrile
SMILESCC12CC3CC(C1)CC(C#N)(C3)C2
InChIInChI=1S/C12H17N/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-7H2,1H3
InChIKeyJIQCJFNAOPDTGH-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyladamantane-1-carbonitrile?
The IUPAC name of 3-methyladamantane-1-carbonitrile (CID 2795022) is 3-methyladamantane-1-carbonitrile.
What is the SMILES notation for 3-methyladamantane-1-carbonitrile?
The canonical SMILES for 3-methyladamantane-1-carbonitrile is CC12CC3CC(C1)CC(C#N)(C3)C2.
What is the InChIKey of 3-methyladamantane-1-carbonitrile?
The InChIKey is JIQCJFNAOPDTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-7H2,1H3.
What are the key properties of 3-methyladamantane-1-carbonitrile?
3-methyladamantane-1-carbonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyladamantane-1-carbonitrile is sourced from PubChem (CID 2795022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).