ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate

C12H9Cl2NO2 — CID 6243078

IUPACethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)6-8-4-3-5-10(13)11(8)14/h3-6H,2H2,1H3/b9-6+
InChIKeySFGTVBIWZLJKOT-RMKNXTFCSA-N
MW270.12 g/mol
LogP3.46
Rot. Bonds3

About ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate (PubChem CID 6243078) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
PubChem CID6243078
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Nameethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)6-8-4-3-5-10(13)11(8)14/h3-6H,2H2,1H3/b9-6+
InChIKeySFGTVBIWZLJKOT-RMKNXTFCSA-N
XLogP3.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.46
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

ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
(Z)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enethioamide
CID 729911
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
CID 101045944
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
CID 6532384
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4064998

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate (CID 6243078) is ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate?
The InChIKey is SFGTVBIWZLJKOT-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)6-8-4-3-5-10(13)11(8)14/h3-6H,2H2,1H3/b9-6+.
What are the key properties of ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate has a molecular weight of 270.12 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 6243078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).