methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate

C14H14IN3O3 — CID 108860269

IUPACmethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H14IN3O3/c1-9-5-11(15)3-4-12(9)18-14(20)10(6-16)7-17-8-13(19)21-2/h3-5,7,17H,8H2,1-2H3,(H,18,20)/b10-7-
InChIKeyIECGQXWQNIKQLL-YFHOEESVSA-N
MW399.19 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate

methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108860269) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
PubChem CID108860269
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H14IN3O3/c1-9-5-11(15)3-4-12(9)18-14(20)10(6-16)7-17-8-13(19)21-2/h3-5,7,17H,8H2,1-2H3,(H,18,20)/b10-7-
InChIKeyIECGQXWQNIKQLL-YFHOEESVSA-N
XLogP1.71
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate 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

(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860210
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859945
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860053
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate (CID 108860269) is methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate is COC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(I)cc1C.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is IECGQXWQNIKQLL-YFHOEESVSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-9-5-11(15)3-4-12(9)18-14(20)10(6-16)7-17-8-13(19)21-2/h3-5,7,17H,8H2,1-2H3,(H,18,20)/b10-7-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 399.19 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108860269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).