ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate

C12H12N2O2 — CID 169480310

IUPACethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C#N)ccc1N
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)6-4-10-7-9(8-13)3-5-11(10)14/h3-7H,2,14H2,1H3
InChIKeyDGDSIVXJZUECLS-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.72
Rot. Bonds3

About ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate

ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate (PubChem CID 169480310) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
PubChem CID169480310
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C#N)ccc1N
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)6-4-10-7-9(8-13)3-5-11(10)14/h3-7H,2,14H2,1H3
InChIKeyDGDSIVXJZUECLS-UHFFFAOYSA-N
XLogP1.72
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
methyl 4-(2-amino-5-cyanophenyl)but-3-enoate
CID 170500841
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate (CID 169480310) is ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(C#N)ccc1N.
What is the InChIKey of ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate?
The InChIKey is DGDSIVXJZUECLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)6-4-10-7-9(8-13)3-5-11(10)14/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate?
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 169480310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).