phenyl 2-isocyanoacetate

C9H7NO2 — CID 134966416

IUPACphenyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)Oc1ccccc1
InChIInChI=1S/C9H7NO2/c1-10-7-9(11)12-8-5-3-2-4-6-8/h2-6H,7H2
InChIKeyAVKUYCDWTWQLQQ-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.51
Rot. Bonds2

About phenyl 2-isocyanoacetate

phenyl 2-isocyanoacetate (PubChem CID 134966416) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is phenyl 2-isocyanoacetate.

Molecular Properties

Compound Namephenyl 2-isocyanoacetate
PubChem CID134966416
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Namephenyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)Oc1ccccc1
InChIInChI=1S/C9H7NO2/c1-10-7-9(11)12-8-5-3-2-4-6-8/h2-6H,7H2
InChIKeyAVKUYCDWTWQLQQ-UHFFFAOYSA-N
XLogP1.51
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenyl acetate
CID 31229
Phenyl butyrate
CID 20354
3-Fluorophenyl acetate
CID 136542
Phenyl propionate
CID 12497
Acetic acid, 2,2,2-trifluoro-, phenyl ester
CID 68143
Phenyl acrylate
CID 61242
4-Fluorophenyl acetate
CID 136253
4-Iodophenylacetate
CID 141793
Phenyl pent-4-enoate
CID 15255467
Phenyl 2-fluoroacrylate
CID 13464699
Phenyl fluoroacetate
CID 9829
1-Aziridinepropionic acid, phenyl ester
CID 57573

Frequently Asked Questions

What is the IUPAC name of phenyl 2-isocyanoacetate?
The IUPAC name of phenyl 2-isocyanoacetate (CID 134966416) is phenyl 2-isocyanoacetate.
What is the SMILES notation for phenyl 2-isocyanoacetate?
The canonical SMILES for phenyl 2-isocyanoacetate is [C-]#[N+]CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-isocyanoacetate?
The InChIKey is AVKUYCDWTWQLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-7-9(11)12-8-5-3-2-4-6-8/h2-6H,7H2.
What are the key properties of phenyl 2-isocyanoacetate?
phenyl 2-isocyanoacetate has a molecular weight of 161.16 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-isocyanoacetate is sourced from PubChem (CID 134966416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).