6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde

C13H11BrO6 — CID 134911721

IUPAC6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde
SMILESCOc1c(Br)c(OC)c2cc(C=O)c(=O)oc2c1OC
InChIInChI=1S/C13H11BrO6/c1-17-9-7-4-6(5-15)13(16)20-10(7)12(19-3)11(18-2)8(9)14/h4-5H,1-3H3
InChIKeyUAHAFVWMBKSJPL-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.39
Rot. Bonds4

About 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde

6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde (PubChem CID 134911721) has the molecular formula C13H11BrO6 and a molecular weight of 343.13 g/mol. Its IUPAC name is 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde
PubChem CID134911721
Molecular FormulaC13H11BrO6
Molecular Weight343.13 g/mol
Exact Mass341.97
IUPAC Name6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde
SMILESCOc1c(Br)c(OC)c2cc(C=O)c(=O)oc2c1OC
InChIInChI=1S/C13H11BrO6/c1-17-9-7-4-6(5-15)13(16)20-10(7)12(19-3)11(18-2)8(9)14/h4-5H,1-3H3
InChIKeyUAHAFVWMBKSJPL-UHFFFAOYSA-N
XLogP2.39
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
6-chloro-8-methoxy-2-oxochromene-3-carbaldehyde
CID 134990010
6-hydroxy-7-methoxy-2,3-dimethyl-1-benzofuran-5-carbaldehyde
CID 82392798
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623
2-bromo-3,5-dihydroxy-4-methoxybenzaldehyde
CID 24769860
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane
CID 88526505
3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
CID 19861815
7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
2-amino-5,6-dimethoxybenzo[f]chromen-3-one
CID 134912280
3-(4-methoxy-2,6-dimethylfuro[2,3-f][1]benzofuran-8-yl)propanal
CID 117433473
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde?
The IUPAC name of 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde (CID 134911721) is 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde is COc1c(Br)c(OC)c2cc(C=O)c(=O)oc2c1OC.
What is the InChIKey of 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde?
The InChIKey is UAHAFVWMBKSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO6/c1-17-9-7-4-6(5-15)13(16)20-10(7)12(19-3)11(18-2)8(9)14/h4-5H,1-3H3.
What are the key properties of 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde?
6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde has a molecular weight of 343.13 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,7,8-trimethoxy-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 134911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).