7-(bromomethyl)-4-isocyano-1-benzofuran

C10H6BrNO — CID 177129154

IUPAC7-(bromomethyl)-4-isocyano-1-benzofuran
SMILES[C-]#[N+]c1ccc(CBr)c2occc12
InChIInChI=1S/C10H6BrNO/c1-12-9-3-2-7(6-11)10-8(9)4-5-13-10/h2-5H,6H2
InChIKeyPOSHMBPJCQATEC-UHFFFAOYSA-N
MW236.07 g/mol
LogP3.88
Rot. Bonds1

About 7-(bromomethyl)-4-isocyano-1-benzofuran

7-(bromomethyl)-4-isocyano-1-benzofuran (PubChem CID 177129154) has the molecular formula C10H6BrNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 7-(bromomethyl)-4-isocyano-1-benzofuran.

Molecular Properties

Compound Name7-(bromomethyl)-4-isocyano-1-benzofuran
PubChem CID177129154
Molecular FormulaC10H6BrNO
Molecular Weight236.07 g/mol
Exact Mass234.96
IUPAC Name7-(bromomethyl)-4-isocyano-1-benzofuran
SMILES[C-]#[N+]c1ccc(CBr)c2occc12
InChIInChI=1S/C10H6BrNO/c1-12-9-3-2-7(6-11)10-8(9)4-5-13-10/h2-5H,6H2
InChIKeyPOSHMBPJCQATEC-UHFFFAOYSA-N
XLogP3.88
TPSA17.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-4-isocyano-1-benzofuran?
The IUPAC name of 7-(bromomethyl)-4-isocyano-1-benzofuran (CID 177129154) is 7-(bromomethyl)-4-isocyano-1-benzofuran.
What is the SMILES notation for 7-(bromomethyl)-4-isocyano-1-benzofuran?
The canonical SMILES for 7-(bromomethyl)-4-isocyano-1-benzofuran is [C-]#[N+]c1ccc(CBr)c2occc12.
What is the InChIKey of 7-(bromomethyl)-4-isocyano-1-benzofuran?
The InChIKey is POSHMBPJCQATEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO/c1-12-9-3-2-7(6-11)10-8(9)4-5-13-10/h2-5H,6H2.
What are the key properties of 7-(bromomethyl)-4-isocyano-1-benzofuran?
7-(bromomethyl)-4-isocyano-1-benzofuran has a molecular weight of 236.07 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-4-isocyano-1-benzofuran is sourced from PubChem (CID 177129154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).