1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile

C19H32BrN — CID 86235508

IUPAC1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile
SMILESCC1(C#N)C(Br)C12CCCCCCCCCCCCCC2
InChIInChI=1S/C19H32BrN/c1-18(16-21)17(20)19(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-19/h17H,2-15H2,1H3
InChIKeyKSQHUMVPWNEUHK-UHFFFAOYSA-N
MW354.38 g/mol
LogP6.75
Rot. Bonds

About 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile

1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile (PubChem CID 86235508) has the molecular formula C19H32BrN and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile.

Molecular Properties

Compound Name1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile
PubChem CID86235508
Molecular FormulaC19H32BrN
Molecular Weight354.38 g/mol
Exact Mass353.17
IUPAC Name1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile
SMILESCC1(C#N)C(Br)C12CCCCCCCCCCCCCC2
InChIInChI=1S/C19H32BrN/c1-18(16-21)17(20)19(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-19/h17H,2-15H2,1H3
InChIKeyKSQHUMVPWNEUHK-UHFFFAOYSA-N
XLogP6.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile?
The IUPAC name of 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile (CID 86235508) is 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile.
What is the SMILES notation for 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile?
The canonical SMILES for 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile is CC1(C#N)C(Br)C12CCCCCCCCCCCCCC2.
What is the InChIKey of 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile?
The InChIKey is KSQHUMVPWNEUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrN/c1-18(16-21)17(20)19(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-19/h17H,2-15H2,1H3.
What are the key properties of 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile?
1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile has a molecular weight of 354.38 g/mol, XLogP of 6.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile is sourced from PubChem (CID 86235508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).