sodium;2-chloro-2-phenylacetonitrile;hydride

C8H7ClNNa — CID 174617454

IUPACsodium;2-chloro-2-phenylacetonitrile;hydride
SMILESN#CC(Cl)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H6ClN.Na.H/c9-8(6-10)7-4-2-1-3-5-7;;/h1-5,8H;;/q;+1;-1
InChIKeyWMUBLFGACMHKHJ-UHFFFAOYSA-N
MW175.59 g/mol
LogP-0.39
Rot. Bonds1

About sodium;2-chloro-2-phenylacetonitrile;hydride

sodium;2-chloro-2-phenylacetonitrile;hydride (PubChem CID 174617454) has the molecular formula C8H7ClNNa and a molecular weight of 175.59 g/mol. Its IUPAC name is sodium;2-chloro-2-phenylacetonitrile;hydride.

Molecular Properties

Compound Namesodium;2-chloro-2-phenylacetonitrile;hydride
PubChem CID174617454
Molecular FormulaC8H7ClNNa
Molecular Weight175.59 g/mol
Exact Mass175.02
IUPAC Namesodium;2-chloro-2-phenylacetonitrile;hydride
SMILESN#CC(Cl)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H6ClN.Na.H/c9-8(6-10)7-4-2-1-3-5-7;;/h1-5,8H;;/q;+1;-1
InChIKeyWMUBLFGACMHKHJ-UHFFFAOYSA-N
XLogP-0.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.59
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile
CID 142863757
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
2-phenyl-2-phosphanylacetonitrile
CID 174529677
(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
CID 25164777
dichloromethylbenzene
CID 7411
ethane;2-phenylpropanenitrile
CID 91366777
(Chlorobenzyl)silane
CID 23051080
[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
2-chloro-2-phenoxyacetonitrile
CID 53400486
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
[cyano(phenyl)methyl]-trimethylazanium
CID 11108915

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-2-phenylacetonitrile;hydride?
The IUPAC name of sodium;2-chloro-2-phenylacetonitrile;hydride (CID 174617454) is sodium;2-chloro-2-phenylacetonitrile;hydride.
What is the SMILES notation for sodium;2-chloro-2-phenylacetonitrile;hydride?
The canonical SMILES for sodium;2-chloro-2-phenylacetonitrile;hydride is N#CC(Cl)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;2-chloro-2-phenylacetonitrile;hydride?
The InChIKey is WMUBLFGACMHKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN.Na.H/c9-8(6-10)7-4-2-1-3-5-7;;/h1-5,8H;;/q;+1;-1.
What are the key properties of sodium;2-chloro-2-phenylacetonitrile;hydride?
sodium;2-chloro-2-phenylacetonitrile;hydride has a molecular weight of 175.59 g/mol, XLogP of -0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-2-phenylacetonitrile;hydride is sourced from PubChem (CID 174617454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).