methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate

C14H16N2O3 — CID 23013473

IUPACmethyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccccc1OC(C)C
InChIInChI=1S/C14H16N2O3/c1-10(2)19-13-7-5-4-6-12(13)16-9-11(8-15)14(17)18-3/h4-7,9-10,16H,1-3H3/b11-9-
InChIKeyVCECDGGFZDDZRB-LUAWRHEFSA-N
MW260.29 g/mol
LogP2.47
Rot. Bonds5

About methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate

methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate (PubChem CID 23013473) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
PubChem CID23013473
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccccc1OC(C)C
InChIInChI=1S/C14H16N2O3/c1-10(2)19-13-7-5-4-6-12(13)16-9-11(8-15)14(17)18-3/h4-7,9-10,16H,1-3H3/b11-9-
InChIKeyVCECDGGFZDDZRB-LUAWRHEFSA-N
XLogP2.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.47
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'}

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Related Compounds

ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
N,N'-bis(2-propan-2-yloxyphenyl)oxamide
CID 108987298
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
CID 17138291
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate (CID 23013473) is methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccccc1OC(C)C.
What is the InChIKey of methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate?
The InChIKey is VCECDGGFZDDZRB-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)19-13-7-5-4-6-12(13)16-9-11(8-15)14(17)18-3/h4-7,9-10,16H,1-3H3/b11-9-.
What are the key properties of methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate?
methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.47, 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-(2-propan-2-yloxyanilino)prop-2-enoate is sourced from PubChem (CID 23013473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).