methyl 3-bromo-2-chloro-5-formylbenzoate

C9H6BrClO3 — CID 171024239

IUPACmethyl 3-bromo-2-chloro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(Br)c1Cl
InChIInChI=1S/C9H6BrClO3/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-4H,1H3
InChIKeyPVLKAMFFBVAPGC-UHFFFAOYSA-N
MW277.50 g/mol
LogP2.70
Rot. Bonds2

About methyl 3-bromo-2-chloro-5-formylbenzoate

methyl 3-bromo-2-chloro-5-formylbenzoate (PubChem CID 171024239) has the molecular formula C9H6BrClO3 and a molecular weight of 277.50 g/mol. Its IUPAC name is methyl 3-bromo-2-chloro-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-chloro-5-formylbenzoate
PubChem CID171024239
Molecular FormulaC9H6BrClO3
Molecular Weight277.50 g/mol
Exact Mass275.92
IUPAC Namemethyl 3-bromo-2-chloro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(Br)c1Cl
InChIInChI=1S/C9H6BrClO3/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-4H,1H3
InChIKeyPVLKAMFFBVAPGC-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 52.70
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

methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate
CID 155369523
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
2-methoxyethyl 3-bromo-5-formyl-2-hydroxybenzoate
CID 143324799
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 3-ethyl-2-fluoro-5-formylbenzoate
CID 164894561
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-chloro-5-formylbenzoate?
The IUPAC name of methyl 3-bromo-2-chloro-5-formylbenzoate (CID 171024239) is methyl 3-bromo-2-chloro-5-formylbenzoate.
What is the SMILES notation for methyl 3-bromo-2-chloro-5-formylbenzoate?
The canonical SMILES for methyl 3-bromo-2-chloro-5-formylbenzoate is COC(=O)c1cc(C=O)cc(Br)c1Cl.
What is the InChIKey of methyl 3-bromo-2-chloro-5-formylbenzoate?
The InChIKey is PVLKAMFFBVAPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO3/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-4H,1H3.
What are the key properties of methyl 3-bromo-2-chloro-5-formylbenzoate?
methyl 3-bromo-2-chloro-5-formylbenzoate has a molecular weight of 277.50 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-chloro-5-formylbenzoate is sourced from PubChem (CID 171024239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).