ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate

C20H16N2O2 — CID 101382998

IUPACethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCC(C#N)(C#N)C1c1cccc2ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-24-19(23)17-10-11-20(12-21,13-22)18(17)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,18H,2,11H2,1H3
InChIKeyRPJLEYHEAAHDQZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.85
Rot. Bonds3

About ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate

ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate (PubChem CID 101382998) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
PubChem CID101382998
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Nameethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCC(C#N)(C#N)C1c1cccc2ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-24-19(23)17-10-11-20(12-21,13-22)18(17)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,18H,2,11H2,1H3
InChIKeyRPJLEYHEAAHDQZ-UHFFFAOYSA-N
XLogP3.85
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
diethyl 1,2,6-trimethyl-4-naphthalen-1-yl-4H-pyridine-3,5-dicarboxylate
CID 15170358
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
CID 51614369
5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate
CID 139095878
ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate
CID 139194124
cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368356
ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
CID 6923286
ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate
CID 139091067
ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
CID 3547344
dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
CID 98151221
ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
CID 134954463

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate?
The IUPAC name of ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate (CID 101382998) is ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate is CCOC(=O)C1=CCC(C#N)(C#N)C1c1cccc2ccccc12.
What is the InChIKey of ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate?
The InChIKey is RPJLEYHEAAHDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-24-19(23)17-10-11-20(12-21,13-22)18(17)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,18H,2,11H2,1H3.
What are the key properties of ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate?
ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate is sourced from PubChem (CID 101382998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).