3-bromoadamantane-1-carbonitrile

C11H14BrN — CID 15517496

IUPAC3-bromoadamantane-1-carbonitrile
SMILESN#CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C11H14BrN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-6H2
InChIKeyNEPVKFWQJVCXMI-UHFFFAOYSA-N
MW240.14 g/mol
LogP3.24
Rot. Bonds

About 3-bromoadamantane-1-carbonitrile

3-bromoadamantane-1-carbonitrile (PubChem CID 15517496) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 3-bromoadamantane-1-carbonitrile.

Molecular Properties

Compound Name3-bromoadamantane-1-carbonitrile
PubChem CID15517496
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name3-bromoadamantane-1-carbonitrile
SMILESN#CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C11H14BrN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-6H2
InChIKeyNEPVKFWQJVCXMI-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromoadamantane-1-carbonitrile?
The IUPAC name of 3-bromoadamantane-1-carbonitrile (CID 15517496) is 3-bromoadamantane-1-carbonitrile.
What is the SMILES notation for 3-bromoadamantane-1-carbonitrile?
The canonical SMILES for 3-bromoadamantane-1-carbonitrile is N#CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromoadamantane-1-carbonitrile?
The InChIKey is NEPVKFWQJVCXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-6H2.
What are the key properties of 3-bromoadamantane-1-carbonitrile?
3-bromoadamantane-1-carbonitrile has a molecular weight of 240.14 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoadamantane-1-carbonitrile is sourced from PubChem (CID 15517496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).