2-phenoxybenzoyl cyanide;toluene

C21H17NO2 — CID 175229842

IUPAC2-phenoxybenzoyl cyanide;toluene
SMILESCc1ccccc1.N#CC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C14H9NO2.C7H8/c15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11;1-7-5-3-2-4-6-7/h1-9H;2-6H,1H3
InChIKeyXPXAJAAEHCIWJP-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.18
Rot. Bonds3

About 2-phenoxybenzoyl cyanide;toluene

2-phenoxybenzoyl cyanide;toluene (PubChem CID 175229842) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-phenoxybenzoyl cyanide;toluene.

Molecular Properties

Compound Name2-phenoxybenzoyl cyanide;toluene
PubChem CID175229842
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name2-phenoxybenzoyl cyanide;toluene
SMILESCc1ccccc1.N#CC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C14H9NO2.C7H8/c15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11;1-7-5-3-2-4-6-7/h1-9H;2-6H,1H3
InChIKeyXPXAJAAEHCIWJP-UHFFFAOYSA-N
XLogP5.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[2-(4-methylphenoxy)phenyl]prop-2-en-1-one
CID 141161669
(2E)-2-hydroxyimino-2-(2-phenoxyphenyl)acetonitrile
CID 10933544
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
4-phenoxybenzoyl cyanide
CID 20510497
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
phenyl 2-phenoxybenzoate
CID 2471273
2-(3-methylphenoxy)benzamide
CID 70968841
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-(4-phenoxyphenoxy)benzoate
CID 6946814
(2-phenoxyphenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 141202220
bis[(2-phenoxybenzoyl)diazenyl] carbonate
CID 68570773

Frequently Asked Questions

What is the IUPAC name of 2-phenoxybenzoyl cyanide;toluene?
The IUPAC name of 2-phenoxybenzoyl cyanide;toluene (CID 175229842) is 2-phenoxybenzoyl cyanide;toluene.
What is the SMILES notation for 2-phenoxybenzoyl cyanide;toluene?
The canonical SMILES for 2-phenoxybenzoyl cyanide;toluene is Cc1ccccc1.N#CC(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-phenoxybenzoyl cyanide;toluene?
The InChIKey is XPXAJAAEHCIWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2.C7H8/c15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11;1-7-5-3-2-4-6-7/h1-9H;2-6H,1H3.
What are the key properties of 2-phenoxybenzoyl cyanide;toluene?
2-phenoxybenzoyl cyanide;toluene has a molecular weight of 315.37 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxybenzoyl cyanide;toluene is sourced from PubChem (CID 175229842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).