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

C12H25CaClF2N2OSi2 — CID 165097101

IUPAC4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium
SMILESC.C[Si](C)(Cl)CCCC#N.C[Si](F)(F)CCCC#N.O=[Ca]
InChIInChI=1S/C6H12ClNSi.C5H9F2NSi.CH4.Ca.O/c1-9(2,7)6-4-3-5-8;1-9(6,7)5-3-2-4-8;;;/h3-4,6H2,1-2H3;2-3,5H2,1H3;1H4;;
InChIKeyMIAZYCSLOMGLSS-UHFFFAOYSA-N
MW383.04 g/mol
LogP5.17
Rot. Bonds6

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

4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium (PubChem CID 165097101) has the molecular formula C12H25CaClF2N2OSi2 and a molecular weight of 383.04 g/mol. Its IUPAC name is 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium.

Molecular Properties

Compound Name4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium
PubChem CID165097101
Molecular FormulaC12H25CaClF2N2OSi2
Molecular Weight383.04 g/mol
Exact Mass382.08
IUPAC Name4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium
SMILESC.C[Si](C)(Cl)CCCC#N.C[Si](F)(F)CCCC#N.O=[Ca]
InChIInChI=1S/C6H12ClNSi.C5H9F2NSi.CH4.Ca.O/c1-9(2,7)6-4-3-5-8;1-9(6,7)5-3-2-4-8;;;/h3-4,6H2,1-2H3;2-3,5H2,1H3;1H4;;
InChIKeyMIAZYCSLOMGLSS-UHFFFAOYSA-N
XLogP5.17
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.04
LogP ≤ 55.17
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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Related Compounds

4-[(3-Cyanopropyl-fluoro-methylsilyl)oxy-fluoro-methylsilyl]butanenitrile
CID 140826278
4-[Dichloro(methyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane
CID 157747279
Butyl(trifluoro)silane;4-[chloro(dimethyl)silyl]butanenitrile
CID 158149186
4-[Chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium
CID 158794264
4-[Dichloro(methyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane
CID 158969718
4-[Dichloro(methyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane
CID 159305172
4-[Chloro-di(propan-2-yl)silyl]butanenitrile;4-[fluoro-di(propan-2-yl)silyl]butanenitrile;hydrofluoride
CID 159907716
4-[Chloro(dimethyl)silyl]butanenitrile;4-[fluoro(dimethyl)silyl]butanenitrile;methane;oxocalcium
CID 161820317
CID 173784123
CID 173784123

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium?
The IUPAC name of 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium (CID 165097101) is 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium.
What is the SMILES notation for 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium?
The canonical SMILES for 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium is C.C[Si](C)(Cl)CCCC#N.C[Si](F)(F)CCCC#N.O=[Ca].
What is the InChIKey of 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium?
The InChIKey is MIAZYCSLOMGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNSi.C5H9F2NSi.CH4.Ca.O/c1-9(2,7)6-4-3-5-8;1-9(6,7)5-3-2-4-8;;;/h3-4,6H2,1-2H3;2-3,5H2,1H3;1H4;;.
What are the key properties of 4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium?
4-[chloro(dimethyl)silyl]butanenitrile;4-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium has a molecular weight of 383.04 g/mol, XLogP of 5.17, 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-[difluoro(methyl)silyl]butanenitrile;methane;oxocalcium is sourced from PubChem (CID 165097101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).