methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate

C13H14N2O3 — CID 19629055

IUPACmethyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
SMILESCCOc1cccc(N/C=C(/C#N)C(=O)OC)c1
InChIInChI=1S/C13H14N2O3/c1-3-18-12-6-4-5-11(7-12)15-9-10(8-14)13(16)17-2/h4-7,9,15H,3H2,1-2H3/b10-9-
InChIKeyJFPHMKOINOJLLV-KTKRTIGZSA-N
MW246.27 g/mol
LogP2.08
Rot. Bonds5

About methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate

methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate (PubChem CID 19629055) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
PubChem CID19629055
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
SMILESCCOc1cccc(N/C=C(/C#N)C(=O)OC)c1
InChIInChI=1S/C13H14N2O3/c1-3-18-12-6-4-5-11(7-12)15-9-10(8-14)13(16)17-2/h4-7,9,15H,3H2,1-2H3/b10-9-
InChIKeyJFPHMKOINOJLLV-KTKRTIGZSA-N
XLogP2.08
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-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

ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
CID 829140
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855593
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
N-(3-ethoxyphenyl)formamide
CID 57236062
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate (CID 19629055) is methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate is CCOc1cccc(N/C=C(/C#N)C(=O)OC)c1.
What is the InChIKey of methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate?
The InChIKey is JFPHMKOINOJLLV-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-12-6-4-5-11(7-12)15-9-10(8-14)13(16)17-2/h4-7,9,15H,3H2,1-2H3/b10-9-.
What are the key properties of methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate?
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate has a molecular weight of 246.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate is sourced from PubChem (CID 19629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).