(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate

C10H5Cl3O3 — CID 87852242

IUPAC(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate
SMILESO=COCc1coc2c(Cl)c(Cl)c(Cl)cc12
InChIInChI=1S/C10H5Cl3O3/c11-7-1-6-5(2-15-4-14)3-16-10(6)9(13)8(7)12/h1,3-4H,2H2
InChIKeyNGMHAXXGGVQVAS-UHFFFAOYSA-N
MW279.51 g/mol
LogP4.07
Rot. Bonds3

About (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate

(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate (PubChem CID 87852242) has the molecular formula C10H5Cl3O3 and a molecular weight of 279.51 g/mol. Its IUPAC name is (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate.

Molecular Properties

Compound Name(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate
PubChem CID87852242
Molecular FormulaC10H5Cl3O3
Molecular Weight279.51 g/mol
Exact Mass277.93
IUPAC Name(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate
SMILESO=COCc1coc2c(Cl)c(Cl)c(Cl)cc12
InChIInChI=1S/C10H5Cl3O3/c11-7-1-6-5(2-15-4-14)3-16-10(6)9(13)8(7)12/h1,3-4H,2H2
InChIKeyNGMHAXXGGVQVAS-UHFFFAOYSA-N
XLogP4.07
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate?
The IUPAC name of (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate (CID 87852242) is (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate.
What is the SMILES notation for (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate?
The canonical SMILES for (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate is O=COCc1coc2c(Cl)c(Cl)c(Cl)cc12.
What is the InChIKey of (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate?
The InChIKey is NGMHAXXGGVQVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3O3/c11-7-1-6-5(2-15-4-14)3-16-10(6)9(13)8(7)12/h1,3-4H,2H2.
What are the key properties of (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate?
(5,6,7-trichloro-1-benzofuran-3-yl)methyl formate has a molecular weight of 279.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7-trichloro-1-benzofuran-3-yl)methyl formate is sourced from PubChem (CID 87852242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).