2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile

C11H14BrNO — CID 97036445

IUPAC2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESCC1(C)C(=O)[C@]2(Br)CC[C@@]1(CC#N)C2
InChIInChI=1S/C11H14BrNO/c1-9(2)8(14)11(12)4-3-10(9,7-11)5-6-13/h3-5,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyZCRNYFRNZGBEHU-MNOVXSKESA-N
MW256.14 g/mol
LogP2.81
Rot. Bonds1

About 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile

2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile (PubChem CID 97036445) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
PubChem CID97036445
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESCC1(C)C(=O)[C@]2(Br)CC[C@@]1(CC#N)C2
InChIInChI=1S/C11H14BrNO/c1-9(2)8(14)11(12)4-3-10(9,7-11)5-6-13/h3-5,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyZCRNYFRNZGBEHU-MNOVXSKESA-N
XLogP2.81
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
The IUPAC name of 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile (CID 97036445) is 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile.
What is the SMILES notation for 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
The canonical SMILES for 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile is CC1(C)C(=O)[C@]2(Br)CC[C@@]1(CC#N)C2.
What is the InChIKey of 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
The InChIKey is ZCRNYFRNZGBEHU-MNOVXSKESA-N. The full InChI is InChI=1S/C11H14BrNO/c1-9(2)8(14)11(12)4-3-10(9,7-11)5-6-13/h3-5,7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile has a molecular weight of 256.14 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile is sourced from PubChem (CID 97036445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).