2-(bromomethyl)-1-benzofuran-3-carbonitrile

C10H6BrNO — CID 135156805

IUPAC2-(bromomethyl)-1-benzofuran-3-carbonitrile
SMILESN#Cc1c(CBr)oc2ccccc12
InChIInChI=1S/C10H6BrNO/c11-5-10-8(6-12)7-3-1-2-4-9(7)13-10/h1-4H,5H2
InChIKeyDDRZFSIBGFAKRG-UHFFFAOYSA-N
MW236.07 g/mol
LogP3.20
Rot. Bonds1

About 2-(bromomethyl)-1-benzofuran-3-carbonitrile

2-(bromomethyl)-1-benzofuran-3-carbonitrile (PubChem CID 135156805) has the molecular formula C10H6BrNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 2-(bromomethyl)-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-1-benzofuran-3-carbonitrile
PubChem CID135156805
Molecular FormulaC10H6BrNO
Molecular Weight236.07 g/mol
Exact Mass234.96
IUPAC Name2-(bromomethyl)-1-benzofuran-3-carbonitrile
SMILESN#Cc1c(CBr)oc2ccccc12
InChIInChI=1S/C10H6BrNO/c11-5-10-8(6-12)7-3-1-2-4-9(7)13-10/h1-4H,5H2
InChIKeyDDRZFSIBGFAKRG-UHFFFAOYSA-N
XLogP3.20
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-benzofuran-3-carbonitrile?
The IUPAC name of 2-(bromomethyl)-1-benzofuran-3-carbonitrile (CID 135156805) is 2-(bromomethyl)-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-1-benzofuran-3-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-1-benzofuran-3-carbonitrile is N#Cc1c(CBr)oc2ccccc12.
What is the InChIKey of 2-(bromomethyl)-1-benzofuran-3-carbonitrile?
The InChIKey is DDRZFSIBGFAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO/c11-5-10-8(6-12)7-3-1-2-4-9(7)13-10/h1-4H,5H2.
What are the key properties of 2-(bromomethyl)-1-benzofuran-3-carbonitrile?
2-(bromomethyl)-1-benzofuran-3-carbonitrile has a molecular weight of 236.07 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 135156805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).