diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate

C20H19BrN2O4 — CID 177397861

IUPACdiethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CC(c2ccc(Br)cc2)C(C#N)(C#N)C1
InChIInChI=1S/C20H19BrN2O4/c1-3-26-18(24)17(19(25)27-4-2)14-9-16(20(10-14,11-22)12-23)13-5-7-15(21)8-6-13/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyMPBJJLQMHOCTCV-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.78
Rot. Bonds5

About diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate

diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate (PubChem CID 177397861) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
PubChem CID177397861
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Namediethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CC(c2ccc(Br)cc2)C(C#N)(C#N)C1
InChIInChI=1S/C20H19BrN2O4/c1-3-26-18(24)17(19(25)27-4-2)14-9-16(20(10-14,11-22)12-23)13-5-7-15(21)8-6-13/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyMPBJJLQMHOCTCV-UHFFFAOYSA-N
XLogP3.78
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
CID 101441131
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
CID 10593014
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391
ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate?
The IUPAC name of diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate (CID 177397861) is diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1CC(c2ccc(Br)cc2)C(C#N)(C#N)C1.
What is the InChIKey of diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate?
The InChIKey is MPBJJLQMHOCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-3-26-18(24)17(19(25)27-4-2)14-9-16(20(10-14,11-22)12-23)13-5-7-15(21)8-6-13/h5-8,16H,3-4,9-10H2,1-2H3.
What are the key properties of diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate?
diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate has a molecular weight of 431.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate is sourced from PubChem (CID 177397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).