ethyl 3-(4-isocyanophenyl)propanoate

C12H13NO2 — CID 88530611

IUPACethyl 3-(4-isocyanophenyl)propanoate
SMILES[C-]#[N+]c1ccc(CCC(=O)OCC)cc1
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)9-6-10-4-7-11(13-2)8-5-10/h4-5,7-8H,3,6,9H2,1H3
InChIKeyGRIPCOPKVRBROM-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-(4-isocyanophenyl)propanoate

ethyl 3-(4-isocyanophenyl)propanoate (PubChem CID 88530611) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 3-(4-isocyanophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-isocyanophenyl)propanoate
PubChem CID88530611
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 3-(4-isocyanophenyl)propanoate
SMILES[C-]#[N+]c1ccc(CCC(=O)OCC)cc1
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)9-6-10-4-7-11(13-2)8-5-10/h4-5,7-8H,3,6,9H2,1H3
InChIKeyGRIPCOPKVRBROM-UHFFFAOYSA-N
XLogP2.73
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.73
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

ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 3-phenylpropanoate;propanal
CID 90891703
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
CID 67296509
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-isocyanophenyl)propanoate?
The IUPAC name of ethyl 3-(4-isocyanophenyl)propanoate (CID 88530611) is ethyl 3-(4-isocyanophenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-isocyanophenyl)propanoate?
The canonical SMILES for ethyl 3-(4-isocyanophenyl)propanoate is [C-]#[N+]c1ccc(CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(4-isocyanophenyl)propanoate?
The InChIKey is GRIPCOPKVRBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-15-12(14)9-6-10-4-7-11(13-2)8-5-10/h4-5,7-8H,3,6,9H2,1H3.
What are the key properties of ethyl 3-(4-isocyanophenyl)propanoate?
ethyl 3-(4-isocyanophenyl)propanoate has a molecular weight of 203.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-isocyanophenyl)propanoate is sourced from PubChem (CID 88530611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).