sodium cyano-(2-phenylacetyl)azanide

C9H7N2NaO — CID 54586080

IUPACsodium cyano-(2-phenylacetyl)azanide
SMILESN#C[N-]C(=O)Cc1ccccc1.[Na+]
InChIInChI=1S/C9H8N2O.Na/c10-7-11-9(12)6-8-4-2-1-3-5-8;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKeyIWMVQOUMCMDECN-UHFFFAOYSA-M
MW182.16 g/mol
LogP-1.39
Rot. Bonds2

About sodium cyano-(2-phenylacetyl)azanide

sodium cyano-(2-phenylacetyl)azanide (PubChem CID 54586080) has the molecular formula C9H7N2NaO and a molecular weight of 182.16 g/mol. Its IUPAC name is sodium cyano-(2-phenylacetyl)azanide.

Molecular Properties

Compound Namesodium cyano-(2-phenylacetyl)azanide
PubChem CID54586080
Molecular FormulaC9H7N2NaO
Molecular Weight182.16 g/mol
Exact Mass182.05
IUPAC Namesodium cyano-(2-phenylacetyl)azanide
SMILESN#C[N-]C(=O)Cc1ccccc1.[Na+]
InChIInChI=1S/C9H8N2O.Na/c10-7-11-9(12)6-8-4-2-1-3-5-8;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKeyIWMVQOUMCMDECN-UHFFFAOYSA-M
XLogP-1.39
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-phenylacetic acid;dihydrate
CID 168967514
1-phenylbut-3-yn-2-one
CID 15412866
1,3-diphenyl(213C)propan-2-one
CID 100945080
silver benzoyl(cyano)azanide
CID 142766241
acetic acid;2-phenylacetonitrile
CID 67811992
2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
tris(2-phenylacetic acid);rhodium
CID 11168112
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
(2-phenylacetyl) 2-cyanoacetate
CID 162512622

Frequently Asked Questions

What is the IUPAC name of sodium cyano-(2-phenylacetyl)azanide?
The IUPAC name of sodium cyano-(2-phenylacetyl)azanide (CID 54586080) is sodium cyano-(2-phenylacetyl)azanide.
What is the SMILES notation for sodium cyano-(2-phenylacetyl)azanide?
The canonical SMILES for sodium cyano-(2-phenylacetyl)azanide is N#C[N-]C(=O)Cc1ccccc1.[Na+].
What is the InChIKey of sodium cyano-(2-phenylacetyl)azanide?
The InChIKey is IWMVQOUMCMDECN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O.Na/c10-7-11-9(12)6-8-4-2-1-3-5-8;/h1-5H,6H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium cyano-(2-phenylacetyl)azanide?
sodium cyano-(2-phenylacetyl)azanide has a molecular weight of 182.16 g/mol, XLogP of -1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cyano-(2-phenylacetyl)azanide is sourced from PubChem (CID 54586080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).