methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate

C13H14N2O2 — CID 103235636

IUPACmethyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O2/c1-10(13(16)17-2)7-8-15-12-5-3-11(9-14)4-6-12/h3-7,15H,8H2,1-2H3/b10-7+
InChIKeyZRNIRDAWTLZQBE-JXMROGBWSA-N
MW230.27 g/mol
LogP2.09
Rot. Bonds4

About methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate

methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate (PubChem CID 103235636) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
PubChem CID103235636
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O2/c1-10(13(16)17-2)7-8-15-12-5-3-11(9-14)4-6-12/h3-7,15H,8H2,1-2H3/b10-7+
InChIKeyZRNIRDAWTLZQBE-JXMROGBWSA-N
XLogP2.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.09
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)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
methyl (Z)-3-(4-cyanoanilino)but-2-enoate
CID 129354001
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate
CID 149061804
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate (CID 103235636) is methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1ccc(C#N)cc1.
What is the InChIKey of methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate?
The InChIKey is ZRNIRDAWTLZQBE-JXMROGBWSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(13(16)17-2)7-8-15-12-5-3-11(9-14)4-6-12/h3-7,15H,8H2,1-2H3/b10-7+.
What are the key properties of methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate?
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103235636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).