methyl (Z)-3-(4-cyanoanilino)but-2-enoate

C12H12N2O2 — CID 129354001

IUPACmethyl (Z)-3-(4-cyanoanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2/c1-9(7-12(15)16-2)14-11-5-3-10(8-13)4-6-11/h3-7,14H,1-2H3/b9-7-
InChIKeyRGFSXHWZYMUMPB-CLFYSBASSA-N
MW216.24 g/mol
LogP2.05
Rot. Bonds3

About methyl (Z)-3-(4-cyanoanilino)but-2-enoate

methyl (Z)-3-(4-cyanoanilino)but-2-enoate (PubChem CID 129354001) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (Z)-3-(4-cyanoanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-cyanoanilino)but-2-enoate
PubChem CID129354001
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl (Z)-3-(4-cyanoanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2/c1-9(7-12(15)16-2)14-11-5-3-10(8-13)4-6-11/h3-7,14H,1-2H3/b9-7-
InChIKeyRGFSXHWZYMUMPB-CLFYSBASSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
2-[[(Z)-4-(4-cyanoanilino)pent-3-en-2-ylidene]amino]benzonitrile
CID 139109827
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
N-(4-cyanophenyl)-2-methylprop-2-enamide;molecular hydrogen
CID 142912025

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-cyanoanilino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(4-cyanoanilino)but-2-enoate (CID 129354001) is methyl (Z)-3-(4-cyanoanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-cyanoanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-cyanoanilino)but-2-enoate is COC(=O)/C=C(/C)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl (Z)-3-(4-cyanoanilino)but-2-enoate?
The InChIKey is RGFSXHWZYMUMPB-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(7-12(15)16-2)14-11-5-3-10(8-13)4-6-11/h3-7,14H,1-2H3/b9-7-.
What are the key properties of methyl (Z)-3-(4-cyanoanilino)but-2-enoate?
methyl (Z)-3-(4-cyanoanilino)but-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-cyanoanilino)but-2-enoate is sourced from PubChem (CID 129354001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).