4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde

C10H6Br2O3 — CID 79416402

IUPAC4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde
SMILESCOc1cc(Br)c2oc(C=O)cc2c1Br
InChIInChI=1S/C10H6Br2O3/c1-14-8-3-7(11)10-6(9(8)12)2-5(4-13)15-10/h2-4H,1H3
InChIKeyLIPARAYTTCVVAA-UHFFFAOYSA-N
MW333.96 g/mol
LogP3.78
Rot. Bonds2

About 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde

4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde (PubChem CID 79416402) has the molecular formula C10H6Br2O3 and a molecular weight of 333.96 g/mol. Its IUPAC name is 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde
PubChem CID79416402
Molecular FormulaC10H6Br2O3
Molecular Weight333.96 g/mol
Exact Mass331.87
IUPAC Name4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde
SMILESCOc1cc(Br)c2oc(C=O)cc2c1Br
InChIInChI=1S/C10H6Br2O3/c1-14-8-3-7(11)10-6(9(8)12)2-5(4-13)15-10/h2-4H,1H3
InChIKeyLIPARAYTTCVVAA-UHFFFAOYSA-N
XLogP3.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.96
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 79415328
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)propan-1-ol
CID 79415822
N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 79415488
2,3-dibromo-5,6-dimethoxybenzaldehyde
CID 7172125
(4,7-dibromo-5-methoxy-3-methyl-1-benzofuran-2-yl)methanamine
CID 81047451
5-bromo-6-methoxy-2-methyl-1,3-benzodioxole-4-carbaldehyde
CID 15173305
5-bromo-3,6-dimethoxypyridine-2-carbaldehyde
CID 176871253
5-(5-bromo-3-methoxy-2-methylphenyl)furan-2-carbaldehyde
CID 169333559
CID 175907605
CID 175907605
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
1,3,4-tribromo-2-chloro-5-methoxybenzene
CID 169336784
6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde
CID 134911721

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde?
The IUPAC name of 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde (CID 79416402) is 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde is COc1cc(Br)c2oc(C=O)cc2c1Br.
What is the InChIKey of 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde?
The InChIKey is LIPARAYTTCVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2O3/c1-14-8-3-7(11)10-6(9(8)12)2-5(4-13)15-10/h2-4H,1H3.
What are the key properties of 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde?
4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde has a molecular weight of 333.96 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 79416402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).