7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide

C15H14BrNO3 — CID 111696730

IUPAC7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1cc2cccc(Br)c2o1
InChIInChI=1S/C15H14BrNO3/c16-12-3-1-2-10-7-13(20-14(10)12)15(19)17-11-5-4-9(6-11)8-18/h1-5,7,9,11,18H,6,8H2,(H,17,19)/t9-,11+/m0/s1
InChIKeyFSBYEQGINNBUMA-GXSJLCMTSA-N
MW336.19 g/mol
LogP2.86
Rot. Bonds3

About 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide

7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 111696730) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide
PubChem CID111696730
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1cc2cccc(Br)c2o1
InChIInChI=1S/C15H14BrNO3/c16-12-3-1-2-10-7-13(20-14(10)12)15(19)17-11-5-4-9(6-11)8-18/h1-5,7,9,11,18H,6,8H2,(H,17,19)/t9-,11+/m0/s1
InChIKeyFSBYEQGINNBUMA-GXSJLCMTSA-N
XLogP2.86
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide (CID 111696730) is 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)c1cc2cccc(Br)c2o1.
What is the InChIKey of 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FSBYEQGINNBUMA-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-12-3-1-2-10-7-13(20-14(10)12)15(19)17-11-5-4-9(6-11)8-18/h1-5,7,9,11,18H,6,8H2,(H,17,19)/t9-,11+/m0/s1.
What are the key properties of 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide?
7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 111696730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).