(5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone

C16H12INO2 — CID 56659709

IUPAC(5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone
SMILESCNc1ccc(C(=O)c2cc3cc(I)ccc3o2)cc1
InChIInChI=1S/C16H12INO2/c1-18-13-5-2-10(3-6-13)16(19)15-9-11-8-12(17)4-7-14(11)20-15/h2-9,18H,1H3
InChIKeyUPZSAHVMDJZSHS-UHFFFAOYSA-N
MW377.18 g/mol
LogP4.31
Rot. Bonds3

About (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone

(5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone (PubChem CID 56659709) has the molecular formula C16H12INO2 and a molecular weight of 377.18 g/mol. Its IUPAC name is (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name(5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone
PubChem CID56659709
Molecular FormulaC16H12INO2
Molecular Weight377.18 g/mol
Exact Mass376.99
IUPAC Name(5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone
SMILESCNc1ccc(C(=O)c2cc3cc(I)ccc3o2)cc1
InChIInChI=1S/C16H12INO2/c1-18-13-5-2-10(3-6-13)16(19)15-9-11-8-12(17)4-7-14(11)20-15/h2-9,18H,1H3
InChIKeyUPZSAHVMDJZSHS-UHFFFAOYSA-N
XLogP4.31
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone?
The IUPAC name of (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone (CID 56659709) is (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone.
What is the SMILES notation for (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone?
The canonical SMILES for (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone is CNc1ccc(C(=O)c2cc3cc(I)ccc3o2)cc1.
What is the InChIKey of (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone?
The InChIKey is UPZSAHVMDJZSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO2/c1-18-13-5-2-10(3-6-13)16(19)15-9-11-8-12(17)4-7-14(11)20-15/h2-9,18H,1H3.
What are the key properties of (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone?
(5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone has a molecular weight of 377.18 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone is sourced from PubChem (CID 56659709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).