cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C22H15ClN2O2 — CID 8661944

IUPACcyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESN#CCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2
InChIInChI=1S/C22H15ClN2O2/c23-18-7-3-1-5-14(18)13-15-9-10-17-20(22(26)27-12-11-24)16-6-2-4-8-19(16)25-21(15)17/h1-8,13H,9-10,12H2/b15-13+
InChIKeyIGCFWMDXNPTCJB-FYWRMAATSA-N
MW374.83 g/mol
LogP5.06
Rot. Bonds3

About cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 8661944) has the molecular formula C22H15ClN2O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Namecyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID8661944
Molecular FormulaC22H15ClN2O2
Molecular Weight374.83 g/mol
Exact Mass374.08
IUPAC Namecyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESN#CCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2
InChIInChI=1S/C22H15ClN2O2/c23-18-7-3-1-5-14(18)13-15-9-10-17-20(22(26)27-12-11-24)16-6-2-4-8-19(16)25-21(15)17/h1-8,13H,9-10,12H2/b15-13+
InChIKeyIGCFWMDXNPTCJB-FYWRMAATSA-N
XLogP5.06
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661945
3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 3665760
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 72684102
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
[2-(methylamino)-2-oxoethyl] (4E)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 8661946
cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3393320
cyanomethyl (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6535732
(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 93233617
[2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16508104

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 8661944) is cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is N#CCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2.
What is the InChIKey of cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is IGCFWMDXNPTCJB-FYWRMAATSA-N. The full InChI is InChI=1S/C22H15ClN2O2/c23-18-7-3-1-5-14(18)13-15-9-10-17-20(22(26)27-12-11-24)16-6-2-4-8-19(16)25-21(15)17/h1-8,13H,9-10,12H2/b15-13+.
What are the key properties of cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 374.83 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 8661944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).