ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate

C13H13ClN2O2 — CID 13074372

IUPACethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-3-18-13(17)12(8-15)9(2)16-11-6-4-10(14)5-7-11/h4-7,16H,3H2,1-2H3/b12-9-
InChIKeyWRPUCKHLLKFRDK-XFXZXTDPSA-N
MW264.71 g/mol
LogP3.11
Rot. Bonds4

About ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate

ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate (PubChem CID 13074372) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
PubChem CID13074372
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-3-18-13(17)12(8-15)9(2)16-11-6-4-10(14)5-7-11/h4-7,16H,3H2,1-2H3/b12-9-
InChIKeyWRPUCKHLLKFRDK-XFXZXTDPSA-N
XLogP3.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.11
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)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
CID 4661901
ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
CID 70585868
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
(Z)-3-amino-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 70560556

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate (CID 13074372) is ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate is CCOC(=O)/C(C#N)=C(/C)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate?
The InChIKey is WRPUCKHLLKFRDK-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-18-13(17)12(8-15)9(2)16-11-6-4-10(14)5-7-11/h4-7,16H,3H2,1-2H3/b12-9-.
What are the key properties of ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate?
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate has a molecular weight of 264.71 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate is sourced from PubChem (CID 13074372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).