benzyl 2-isocyano-2-phenylacetate

C16H13NO2 — CID 139255994

IUPACbenzyl 2-isocyano-2-phenylacetate
SMILES[C-]#[N+]C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c1-17-15(14-10-6-3-7-11-14)16(18)19-12-13-8-4-2-5-9-13/h2-11,15H,12H2
InChIKeyXLVULXHOFULKGA-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.39
Rot. Bonds4

About benzyl 2-isocyano-2-phenylacetate

benzyl 2-isocyano-2-phenylacetate (PubChem CID 139255994) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is benzyl 2-isocyano-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-isocyano-2-phenylacetate
PubChem CID139255994
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Namebenzyl 2-isocyano-2-phenylacetate
SMILES[C-]#[N+]C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c1-17-15(14-10-6-3-7-11-14)16(18)19-12-13-8-4-2-5-9-13/h2-11,15H,12H2
InChIKeyXLVULXHOFULKGA-UHFFFAOYSA-N
XLogP3.39
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 2-isocyano-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1)
CID 12636208
2,4-Diphenyl-1,3-oxazol-5(4h)-one
CID 223025
Benzyl N6-benzyloxycarbonyl-L-lysinate hydrochloride
CID 22852
phenylalanine O-benzyl ester
CID 102533
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
Methyl 2-isocyano-2-phenylacetate
CID 2759464
Benzyl 3-phenyl-L-alaninate hydrochloride
CID 11140855
(S)-2-amino-3-phenylpropanoic benzoic anhydride
CID 11807727
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
Acetic acid, phenyl-, (2-(dimethylamino)-1-phenyl)ethyl ester
CID 48275
2-(Dimethylamino)-1-phenylethyl 3-phenylpropanoate
CID 3051497

Frequently Asked Questions

What is the IUPAC name of benzyl 2-isocyano-2-phenylacetate?
The IUPAC name of benzyl 2-isocyano-2-phenylacetate (CID 139255994) is benzyl 2-isocyano-2-phenylacetate.
What is the SMILES notation for benzyl 2-isocyano-2-phenylacetate?
The canonical SMILES for benzyl 2-isocyano-2-phenylacetate is [C-]#[N+]C(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-isocyano-2-phenylacetate?
The InChIKey is XLVULXHOFULKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-17-15(14-10-6-3-7-11-14)16(18)19-12-13-8-4-2-5-9-13/h2-11,15H,12H2.
What are the key properties of benzyl 2-isocyano-2-phenylacetate?
benzyl 2-isocyano-2-phenylacetate has a molecular weight of 251.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-isocyano-2-phenylacetate is sourced from PubChem (CID 139255994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).