methyl 4-(2-amino-5-cyanophenyl)but-3-enoate

C12H12N2O2 — CID 170500841

IUPACmethyl 4-(2-amino-5-cyanophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(C#N)ccc1N
InChIInChI=1S/C12H12N2O2/c1-16-12(15)4-2-3-10-7-9(8-13)5-6-11(10)14/h2-3,5-7H,4,14H2,1H3
InChIKeyLXMXGTCBEOHNAR-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.72
Rot. Bonds3

About methyl 4-(2-amino-5-cyanophenyl)but-3-enoate

methyl 4-(2-amino-5-cyanophenyl)but-3-enoate (PubChem CID 170500841) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 4-(2-amino-5-cyanophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-cyanophenyl)but-3-enoate
PubChem CID170500841
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 4-(2-amino-5-cyanophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(C#N)ccc1N
InChIInChI=1S/C12H12N2O2/c1-16-12(15)4-2-3-10-7-9(8-13)5-6-11(10)14/h2-3,5-7H,4,14H2,1H3
InChIKeyLXMXGTCBEOHNAR-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'}

Analyze methyl 4-(2-amino-5-cyanophenyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
methyl 4-(4-cyano-2-pyridinyl)but-3-enoate
CID 170500535
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638
methyl 4-(3-amino-6-fluoro-2-pyridinyl)but-3-enoate
CID 170500518
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
CID 170796762
methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate
CID 104714869
methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170501510
methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
CID 170500920
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-cyanophenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-amino-5-cyanophenyl)but-3-enoate (CID 170500841) is methyl 4-(2-amino-5-cyanophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-amino-5-cyanophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-amino-5-cyanophenyl)but-3-enoate is COC(=O)CC=Cc1cc(C#N)ccc1N.
What is the InChIKey of methyl 4-(2-amino-5-cyanophenyl)but-3-enoate?
The InChIKey is LXMXGTCBEOHNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(15)4-2-3-10-7-9(8-13)5-6-11(10)14/h2-3,5-7H,4,14H2,1H3.
What are the key properties of methyl 4-(2-amino-5-cyanophenyl)but-3-enoate?
methyl 4-(2-amino-5-cyanophenyl)but-3-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 methyl 4-(2-amino-5-cyanophenyl)but-3-enoate is sourced from PubChem (CID 170500841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).