methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate

C18H15BrO6 — CID 175788810

IUPACmethyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C=O)c1.COC(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H7BrO3.C9H8O3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3;2-6H,1H3
InChIKeyFUWYASRECHWBGR-UHFFFAOYSA-N
MW407.22 g/mol
LogP3.33
Rot. Bonds4

About methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate

methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate (PubChem CID 175788810) has the molecular formula C18H15BrO6 and a molecular weight of 407.22 g/mol. Its IUPAC name is methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
PubChem CID175788810
Molecular FormulaC18H15BrO6
Molecular Weight407.22 g/mol
Exact Mass406.01
IUPAC Namemethyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C=O)c1.COC(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H7BrO3.C9H8O3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3;2-6H,1H3
InChIKeyFUWYASRECHWBGR-UHFFFAOYSA-N
XLogP3.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
methyl 3-formyl-5-phenylbenzoate
CID 88561174
methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
CID 172865916
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
CID 70265363
CID 70265363
CID 159558349
CID 159558349
tert-butyl 3-bromo-5-(3-formylphenyl)benzoate
CID 170794854
methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate?
The IUPAC name of methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate (CID 175788810) is methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate?
The canonical SMILES for methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate is COC(=O)c1cc(Br)cc(C=O)c1.COC(=O)c1cccc(C=O)c1.
What is the InChIKey of methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate?
The InChIKey is FUWYASRECHWBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3.C9H8O3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3;2-6H,1H3.
What are the key properties of methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate?
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate has a molecular weight of 407.22 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate is sourced from PubChem (CID 175788810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).