ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate

C14H16N2O2 — CID 70458010

IUPACethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1c(C)cccc1C
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12(8-15)9-16-13-10(2)6-5-7-11(13)3/h5-7,9,16H,4H2,1-3H3
InChIKeyHPCRBHOYRWNMIA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate

ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate (PubChem CID 70458010) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
PubChem CID70458010
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1c(C)cccc1C
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12(8-15)9-16-13-10(2)6-5-7-11(13)3/h5-7,9,16H,4H2,1-3H3
InChIKeyHPCRBHOYRWNMIA-UHFFFAOYSA-N
XLogP2.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.69
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

ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
CID 6375152
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate (CID 70458010) is ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate is CCOC(=O)C(C#N)=CNc1c(C)cccc1C.
What is the InChIKey of ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate?
The InChIKey is HPCRBHOYRWNMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)12(8-15)9-16-13-10(2)6-5-7-11(13)3/h5-7,9,16H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate?
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate is sourced from PubChem (CID 70458010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).