(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile

C13H16BrNO2Si — CID 124674921

IUPAC(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile
SMILESC[Si](C)(C)O[C@@]1(C#N)CCOc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO2Si/c1-18(2,3)17-13(9-15)6-7-16-12-8-10(14)4-5-11(12)13/h4-5,8H,6-7H2,1-3H3/t13-/m1/s1
InChIKeyAWOGHXXSKNZHBR-CYBMUJFWSA-N
MW326.27 g/mol
LogP3.80
Rot. Bonds2

About (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile

(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile (PubChem CID 124674921) has the molecular formula C13H16BrNO2Si and a molecular weight of 326.27 g/mol. Its IUPAC name is (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile
PubChem CID124674921
Molecular FormulaC13H16BrNO2Si
Molecular Weight326.27 g/mol
Exact Mass325.01
IUPAC Name(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile
SMILESC[Si](C)(C)O[C@@]1(C#N)CCOc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO2Si/c1-18(2,3)17-13(9-15)6-7-16-12-8-10(14)4-5-11(12)13/h4-5,8H,6-7H2,1-3H3/t13-/m1/s1
InChIKeyAWOGHXXSKNZHBR-CYBMUJFWSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile (CID 124674921) is (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile is C[Si](C)(C)O[C@@]1(C#N)CCOc2cc(Br)ccc21.
What is the InChIKey of (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is AWOGHXXSKNZHBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16BrNO2Si/c1-18(2,3)17-13(9-15)6-7-16-12-8-10(14)4-5-11(12)13/h4-5,8H,6-7H2,1-3H3/t13-/m1/s1.
What are the key properties of (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile?
(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 326.27 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 124674921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).