N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide

C16H18BrNO2 — CID 104702810

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1cc(Br)cc2c1OCC2)C1CC=CCC1
InChIInChI=1S/C16H18BrNO2/c17-14-8-12-6-7-20-15(12)13(9-14)10-18-16(19)11-4-2-1-3-5-11/h1-2,8-9,11H,3-7,10H2,(H,18,19)
InChIKeyHZRDPLQTPSCHDV-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.36
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 104702810) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID104702810
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1cc(Br)cc2c1OCC2)C1CC=CCC1
InChIInChI=1S/C16H18BrNO2/c17-14-8-12-6-7-20-15(12)13(9-14)10-18-16(19)11-4-2-1-3-5-11/h1-2,8-9,11H,3-7,10H2,(H,18,19)
InChIKeyHZRDPLQTPSCHDV-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 104702810) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide is O=C(NCc1cc(Br)cc2c1OCC2)C1CC=CCC1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HZRDPLQTPSCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-14-8-12-6-7-20-15(12)13(9-14)10-18-16(19)11-4-2-1-3-5-11/h1-2,8-9,11H,3-7,10H2,(H,18,19).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 104702810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).