4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile

C11H16BrN — CID 175334902

IUPAC4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
SMILESN#CC1CCC(Br)C2CCCCC12
InChIInChI=1S/C11H16BrN/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11/h8-11H,1-6H2
InChIKeyHCYDEZRHYNEAOQ-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.49
Rot. Bonds

About 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile

4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile (PubChem CID 175334902) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
PubChem CID175334902
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
SMILESN#CC1CCC(Br)C2CCCCC12
InChIInChI=1S/C11H16BrN/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11/h8-11H,1-6H2
InChIKeyHCYDEZRHYNEAOQ-UHFFFAOYSA-N
XLogP3.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.49
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 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
The IUPAC name of 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile (CID 175334902) is 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
The canonical SMILES for 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile is N#CC1CCC(Br)C2CCCCC12.
What is the InChIKey of 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
The InChIKey is HCYDEZRHYNEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11/h8-11H,1-6H2.
What are the key properties of 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile has a molecular weight of 242.16 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 175334902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).