CID 134889751

C5H9BLiN — CID 134889751

IUPAC—
SMILESCCC(C)[B-]C#N.[Li+]
InChIInChI=1S/C5H9BN.Li/c1-3-5(2)6-4-7;/h5H,3H2,1-2H3;/q-1;+1
InChIKeyMSVLKHLFUZJSNY-UHFFFAOYSA-N
MW100.89 g/mol
LogP-1.61
Rot. Bonds2

About CID 134889751

CID 134889751 (PubChem CID 134889751) has the molecular formula C5H9BLiN and a molecular weight of 100.89 g/mol.

Molecular Properties

Compound NameCID 134889751
PubChem CID134889751
Molecular FormulaC5H9BLiN
Molecular Weight100.89 g/mol
Exact Mass101.10
IUPAC Name—
SMILESCCC(C)[B-]C#N.[Li+]
InChIInChI=1S/C5H9BN.Li/c1-3-5(2)6-4-7;/h5H,3H2,1-2H3;/q-1;+1
InChIKeyMSVLKHLFUZJSNY-UHFFFAOYSA-N
XLogP-1.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.89
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,4-tetramethylhexanenitrile
CID 130631375
butan-2-ylphosphanylformonitrile
CID 167215393
sodium 2-methylbutanenitrile
CID 23346888
CID 11367929
CID 11367929
2-methylpropanedinitrile
CID 19425
3-methylpentane;hydrate
CID 144914279
2-(propan-2-ylsulfamoylamino)butanenitrile
CID 114807678
2-ethyl-3-hydroxy-4-methylhexanenitrile
CID 79137275
2-[[chloro(dimethyl)silyl]methyl]butanenitrile
CID 140812527
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
(3R)-3-hydroxy-2-methylpentanenitrile
CID 141061922
2-methylbutane
CID 158117812

Frequently Asked Questions

What is the IUPAC name of CID 134889751?
The IUPAC name of CID 134889751 (CID 134889751) is not available.
What is the SMILES notation for CID 134889751?
The canonical SMILES for CID 134889751 is CCC(C)[B-]C#N.[Li+].
What is the InChIKey of CID 134889751?
The InChIKey is MSVLKHLFUZJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN.Li/c1-3-5(2)6-4-7;/h5H,3H2,1-2H3;/q-1;+1.
What are the key properties of CID 134889751?
CID 134889751 has a molecular weight of 100.89 g/mol, XLogP of -1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134889751 is sourced from PubChem (CID 134889751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).