ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate

C16H18ClNO3 — CID 77425070

IUPACethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate
SMILESCCOC(=O)N1CC2c3cccc(Cl)c3C(=O)CC2(C)C1
InChIInChI=1S/C16H18ClNO3/c1-3-21-15(20)18-8-11-10-5-4-6-12(17)14(10)13(19)7-16(11,2)9-18/h4-6,11H,3,7-9H2,1-2H3
InChIKeyYGKQEHFIQSDBGF-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.49
Rot. Bonds1

About ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate

ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate (PubChem CID 77425070) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate
PubChem CID77425070
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate
SMILESCCOC(=O)N1CC2c3cccc(Cl)c3C(=O)CC2(C)C1
InChIInChI=1S/C16H18ClNO3/c1-3-21-15(20)18-8-11-10-5-4-6-12(17)14(10)13(19)7-16(11,2)9-18/h4-6,11H,3,7-9H2,1-2H3
InChIKeyYGKQEHFIQSDBGF-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
CID 70664482
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 11840251
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate
CID 139931714
ethyl 1-amino-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
CID 82363645
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 51853763
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595
ethyl 3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17499015

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate (CID 77425070) is ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate is CCOC(=O)N1CC2c3cccc(Cl)c3C(=O)CC2(C)C1.
What is the InChIKey of ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate?
The InChIKey is YGKQEHFIQSDBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-3-21-15(20)18-8-11-10-5-4-6-12(17)14(10)13(19)7-16(11,2)9-18/h4-6,11H,3,7-9H2,1-2H3.
What are the key properties of ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate?
ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3a-methyl-5-oxo-1,3,4,9b-tetrahydrobenzo[e]isoindole-2-carboxylate is sourced from PubChem (CID 77425070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).