ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

C12H10ClNO2 — CID 641313

IUPACethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-5-3-4-6-11(9)13/h3-7H,2H2,1H3/b10-7+
InChIKeyAZFSDKAHBOTEAG-JXMROGBWSA-N
MW235.67 g/mol
LogP2.81
Rot. Bonds3

About ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate (PubChem CID 641313) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
PubChem CID641313
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Nameethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-5-3-4-6-11(9)13/h3-7H,2H2,1H3/b10-7+
InChIKeyAZFSDKAHBOTEAG-JXMROGBWSA-N
XLogP2.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 74845
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
Ethyl (E)-3-(4-Chlorophenyl)acrylate
CID 5373977
Methyl 2-cyano-3-phenyl-2-propenoate
CID 674252
Ethyl 2-cyano-3-(4-fluorophenyl)-2-propenoate
CID 86796
alpha-Cyanocinnamic acid ethyl ester
CID 668187
Methyl 2-chloro-alpha-cyanocinnamate
CID 709828
Methyl p-chlorocinnamate
CID 5314314
Dimethyl 2-[(2-chlorophenyl)methylidene]propanedioate
CID 24938354
Propanedioic acid, [(2-chlorophenyl)methylene]-, diethyl ester
CID 297307
Ethyl 2-cyano-3-phenylbut-2-enoate
CID 688202
2-Propenoic acid, 2-cyano-3-(3-methylphenyl)-, ethyl ester
CID 5376119

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate (CID 641313) is ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccccc1Cl.
What is the InChIKey of ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is AZFSDKAHBOTEAG-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-5-3-4-6-11(9)13/h3-7H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 235.67 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 641313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).