ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate

C12H12N2O2 — CID 2307363

IUPACethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N)cc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7H,2,14H2,1H3/b10-7-
InChIKeyKYSGEFODWJBPDP-YFHOEESVSA-N
MW216.24 g/mol
LogP1.74
Rot. Bonds3

About ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate

ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate (PubChem CID 2307363) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
PubChem CID2307363
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N)cc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7H,2,14H2,1H3/b10-7-
InChIKeyKYSGEFODWJBPDP-YFHOEESVSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate (CID 2307363) is ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(N)cc1.
What is the InChIKey of ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate?
The InChIKey is KYSGEFODWJBPDP-YFHOEESVSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7H,2,14H2,1H3/b10-7-.
What are the key properties of ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate?
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).