ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate

C16H20BrNO3 — CID 14943437

IUPACethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Br)CCC/C1=N\OC
InChIInChI=1S/C16H20BrNO3/c1-3-21-15(19)16(10-6-9-14(16)18-20-2)11-12-7-4-5-8-13(12)17/h4-5,7-8H,3,6,9-11H2,1-2H3/b18-14+
InChIKeyDFRWBSWNFNDOPQ-NBVRZTHBSA-N
MW354.24 g/mol
LogP3.73
Rot. Bonds5

About ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate

ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate (PubChem CID 14943437) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate
PubChem CID14943437
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Br)CCC/C1=N\OC
InChIInChI=1S/C16H20BrNO3/c1-3-21-15(19)16(10-6-9-14(16)18-20-2)11-12-7-4-5-8-13(12)17/h4-5,7-8H,3,6,9-11H2,1-2H3/b18-14+
InChIKeyDFRWBSWNFNDOPQ-NBVRZTHBSA-N
XLogP3.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate (CID 14943437) is ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate is CCOC(=O)C1(Cc2ccccc2Br)CCC/C1=N\OC.
What is the InChIKey of ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate?
The InChIKey is DFRWBSWNFNDOPQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-21-15(19)16(10-6-9-14(16)18-20-2)11-12-7-4-5-8-13(12)17/h4-5,7-8H,3,6,9-11H2,1-2H3/b18-14+.
What are the key properties of ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate?
ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-1-[(2-bromophenyl)methyl]-2-methoxyiminocyclopentane-1-carboxylate is sourced from PubChem (CID 14943437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).