4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium

C13H28CaClFN2OSi2 — CID 158794264

IUPAC4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium
SMILESC.C[Si](C)(Cl)CCCC#N.C[Si](C)(F)CCCC#N.O=[Ca]
InChIInChI=1S/C6H12ClNSi.C6H12FNSi.CH4.Ca.O/c2*1-9(2,7)6-4-3-5-8;;;/h2*3-4,6H2,1-2H3;1H4;;
InChIKeyBAZDVUZAIAMHGM-UHFFFAOYSA-N
MW379.08 g/mol
LogP5.34
Rot. Bonds6

About 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium

4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium (PubChem CID 158794264) has the molecular formula C13H28CaClFN2OSi2 and a molecular weight of 379.08 g/mol. Its IUPAC name is 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium.

Molecular Properties

Compound Name4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium
PubChem CID158794264
Molecular FormulaC13H28CaClFN2OSi2
Molecular Weight379.08 g/mol
Exact Mass378.10
IUPAC Name4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium
SMILESC.C[Si](C)(Cl)CCCC#N.C[Si](C)(F)CCCC#N.O=[Ca]
InChIInChI=1S/C6H12ClNSi.C6H12FNSi.CH4.Ca.O/c2*1-9(2,7)6-4-3-5-8;;;/h2*3-4,6H2,1-2H3;1H4;;
InChIKeyBAZDVUZAIAMHGM-UHFFFAOYSA-N
XLogP5.34
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.08
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium?
The IUPAC name of 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium (CID 158794264) is 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium.
What is the SMILES notation for 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium?
The canonical SMILES for 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium is C.C[Si](C)(Cl)CCCC#N.C[Si](C)(F)CCCC#N.O=[Ca].
What is the InChIKey of 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium?
The InChIKey is BAZDVUZAIAMHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNSi.C6H12FNSi.CH4.Ca.O/c2*1-9(2,7)6-4-3-5-8;;;/h2*3-4,6H2,1-2H3;1H4;;.
What are the key properties of 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium?
4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium has a molecular weight of 379.08 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium is sourced from PubChem (CID 158794264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).