methyl 2-cyano-3-(4-methylanilino)prop-2-enoate

C12H12N2O2 — CID 73370229

IUPACmethyl 2-cyano-3-(4-methylanilino)prop-2-enoate
SMILESCOC(=O)C(C#N)=CNc1ccc(C)cc1
InChIInChI=1S/C12H12N2O2/c1-9-3-5-11(6-4-9)14-8-10(7-13)12(15)16-2/h3-6,8,14H,1-2H3
InChIKeyVYOGBDHGQFKZNF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.99
Rot. Bonds3

About methyl 2-cyano-3-(4-methylanilino)prop-2-enoate

methyl 2-cyano-3-(4-methylanilino)prop-2-enoate (PubChem CID 73370229) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-cyano-3-(4-methylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(4-methylanilino)prop-2-enoate
PubChem CID73370229
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 2-cyano-3-(4-methylanilino)prop-2-enoate
SMILESCOC(=O)C(C#N)=CNc1ccc(C)cc1
InChIInChI=1S/C12H12N2O2/c1-9-3-5-11(6-4-9)14-8-10(7-13)12(15)16-2/h3-6,8,14H,1-2H3
InChIKeyVYOGBDHGQFKZNF-UHFFFAOYSA-N
XLogP1.99
TPSA62.12 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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
CID 17138291
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
(Z)-2-cyano-N-(2-methoxyethyl)-3-(4-methylanilino)prop-2-enamide
CID 108833181
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(4-methylanilino)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(4-methylanilino)prop-2-enoate (CID 73370229) is methyl 2-cyano-3-(4-methylanilino)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(4-methylanilino)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(4-methylanilino)prop-2-enoate is COC(=O)C(C#N)=CNc1ccc(C)cc1.
What is the InChIKey of methyl 2-cyano-3-(4-methylanilino)prop-2-enoate?
The InChIKey is VYOGBDHGQFKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-3-5-11(6-4-9)14-8-10(7-13)12(15)16-2/h3-6,8,14H,1-2H3.
What are the key properties of methyl 2-cyano-3-(4-methylanilino)prop-2-enoate?
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(4-methylanilino)prop-2-enoate is sourced from PubChem (CID 73370229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).