benzyl 2-isocyanoacetate

C10H9NO2 — CID 561774

IUPACbenzyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCc1ccccc1
InChIInChI=1S/C10H9NO2/c1-11-7-10(12)13-8-9-5-3-2-4-6-9/h2-6H,7-8H2
InChIKeyKEIDMGYNZDOOBR-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.65
Rot. Bonds3

About benzyl 2-isocyanoacetate

benzyl 2-isocyanoacetate (PubChem CID 561774) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is benzyl 2-isocyanoacetate.

Molecular Properties

Compound Namebenzyl 2-isocyanoacetate
PubChem CID561774
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namebenzyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCc1ccccc1
InChIInChI=1S/C10H9NO2/c1-11-7-10(12)13-8-9-5-3-2-4-6-9/h2-6H,7-8H2
InChIKeyKEIDMGYNZDOOBR-UHFFFAOYSA-N
XLogP1.65
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-isocyanoacetate?
The IUPAC name of benzyl 2-isocyanoacetate (CID 561774) is benzyl 2-isocyanoacetate.
What is the SMILES notation for benzyl 2-isocyanoacetate?
The canonical SMILES for benzyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-isocyanoacetate?
The InChIKey is KEIDMGYNZDOOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-11-7-10(12)13-8-9-5-3-2-4-6-9/h2-6H,7-8H2.
What are the key properties of benzyl 2-isocyanoacetate?
benzyl 2-isocyanoacetate has a molecular weight of 175.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-isocyanoacetate is sourced from PubChem (CID 561774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).