methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate

C16H14ClNO2 — CID 66873701

IUPACmethyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C16H14ClNO2/c1-20-16(19)14-9-12-6-5-11(15(12)18-14)7-10-3-2-4-13(17)8-10/h2-4,7-9,18H,5-6H2,1H3
InChIKeyCIPYKLWPJMVKRF-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.94
Rot. Bonds2

About methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate

methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66873701) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID66873701
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Namemethyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C16H14ClNO2/c1-20-16(19)14-9-12-6-5-11(15(12)18-14)7-10-3-2-4-13(17)8-10/h2-4,7-9,18H,5-6H2,1H3
InChIKeyCIPYKLWPJMVKRF-UHFFFAOYSA-N
XLogP3.94
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate (CID 66873701) is methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c([nH]1)C(=Cc1cccc(Cl)c1)CC2.
What is the InChIKey of methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is CIPYKLWPJMVKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-20-16(19)14-9-12-6-5-11(15(12)18-14)7-10-3-2-4-13(17)8-10/h2-4,7-9,18H,5-6H2,1H3.
What are the key properties of methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 287.75 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66873701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).