[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid

C13H16INO3 — CID 22238085

IUPAC[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid
SMILESCc1c(NC(=O)O)cc2c(c1C)OC(C)(CI)C2
InChIInChI=1S/C13H16INO3/c1-7-8(2)11-9(4-10(7)15-12(16)17)5-13(3,6-14)18-11/h4,15H,5-6H2,1-3H3,(H,16,17)
InChIKeyBMVITNYKJREMHX-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.52
Rot. Bonds2

About [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid

[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid (PubChem CID 22238085) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid
PubChem CID22238085
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid
SMILESCc1c(NC(=O)O)cc2c(c1C)OC(C)(CI)C2
InChIInChI=1S/C13H16INO3/c1-7-8(2)11-9(4-10(7)15-12(16)17)5-13(3,6-14)18-11/h4,15H,5-6H2,1-3H3,(H,16,17)
InChIKeyBMVITNYKJREMHX-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid?
The IUPAC name of [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid (CID 22238085) is [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid.
What is the SMILES notation for [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid?
The canonical SMILES for [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid is Cc1c(NC(=O)O)cc2c(c1C)OC(C)(CI)C2.
What is the InChIKey of [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid?
The InChIKey is BMVITNYKJREMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-7-8(2)11-9(4-10(7)15-12(16)17)5-13(3,6-14)18-11/h4,15H,5-6H2,1-3H3,(H,16,17).
What are the key properties of [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid?
[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid has a molecular weight of 361.18 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid is sourced from PubChem (CID 22238085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).