N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide

C14H18BrNO2 — CID 10495279

IUPACN-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
SMILESCc1c(C)c2c(c(C)c1NC=O)CC(C)(CBr)O2
InChIInChI=1S/C14H18BrNO2/c1-8-9(2)13-11(5-14(4,6-15)18-13)10(3)12(8)16-7-17/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyIWWIDXXOUPYLSA-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.27
Rot. Bonds3

About N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide

N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide (PubChem CID 10495279) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
PubChem CID10495279
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
SMILESCc1c(C)c2c(c(C)c1NC=O)CC(C)(CBr)O2
InChIInChI=1S/C14H18BrNO2/c1-8-9(2)13-11(5-14(4,6-15)18-13)10(3)12(8)16-7-17/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyIWWIDXXOUPYLSA-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The IUPAC name of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide (CID 10495279) is N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide.
What is the SMILES notation for N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The canonical SMILES for N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide is Cc1c(C)c2c(c(C)c1NC=O)CC(C)(CBr)O2.
What is the InChIKey of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The InChIKey is IWWIDXXOUPYLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-8-9(2)13-11(5-14(4,6-15)18-13)10(3)12(8)16-7-17/h7H,5-6H2,1-4H3,(H,16,17).
What are the key properties of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide has a molecular weight of 312.21 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide is sourced from PubChem (CID 10495279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).