benzyl 3-isocyanopropanoate

C11H11NO2 — CID 11355952

IUPACbenzyl 3-isocyanopropanoate
SMILES[C-]#[N+]CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO2/c1-12-8-7-11(13)14-9-10-5-3-2-4-6-10/h2-6H,7-9H2
InChIKeyUAQJZSWEYOGFSQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.04
Rot. Bonds4

About benzyl 3-isocyanopropanoate

benzyl 3-isocyanopropanoate (PubChem CID 11355952) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is benzyl 3-isocyanopropanoate.

Molecular Properties

Compound Namebenzyl 3-isocyanopropanoate
PubChem CID11355952
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namebenzyl 3-isocyanopropanoate
SMILES[C-]#[N+]CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO2/c1-12-8-7-11(13)14-9-10-5-3-2-4-6-10/h2-6H,7-9H2
InChIKeyUAQJZSWEYOGFSQ-UHFFFAOYSA-N
XLogP2.04
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.04
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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Related Compounds

benzyl 4-phenylbutanoate
CID 11961623
dibenzyl 4-oxoheptanedioate
CID 14639376
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
4-O-amino 1-O-benzyl butanedioate
CID 54013080
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl butanoate;propanoic acid
CID 175271849
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
CID 173397882
CID 173397882
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517

Frequently Asked Questions

What is the IUPAC name of benzyl 3-isocyanopropanoate?
The IUPAC name of benzyl 3-isocyanopropanoate (CID 11355952) is benzyl 3-isocyanopropanoate.
What is the SMILES notation for benzyl 3-isocyanopropanoate?
The canonical SMILES for benzyl 3-isocyanopropanoate is [C-]#[N+]CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-isocyanopropanoate?
The InChIKey is UAQJZSWEYOGFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-12-8-7-11(13)14-9-10-5-3-2-4-6-10/h2-6H,7-9H2.
What are the key properties of benzyl 3-isocyanopropanoate?
benzyl 3-isocyanopropanoate has a molecular weight of 189.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-isocyanopropanoate is sourced from PubChem (CID 11355952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).