propyl 5-bromo-2-iodobenzoate

C10H10BrIO2 — CID 78907791

IUPACpropyl 5-bromo-2-iodobenzoate
SMILESCCCOC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C10H10BrIO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6H,2,5H2,1H3
InChIKeyFZIQESDDOUJWCG-UHFFFAOYSA-N
MW369.00 g/mol
LogP3.62
Rot. Bonds3

About propyl 5-bromo-2-iodobenzoate

propyl 5-bromo-2-iodobenzoate (PubChem CID 78907791) has the molecular formula C10H10BrIO2 and a molecular weight of 369.00 g/mol. Its IUPAC name is propyl 5-bromo-2-iodobenzoate.

Molecular Properties

Compound Namepropyl 5-bromo-2-iodobenzoate
PubChem CID78907791
Molecular FormulaC10H10BrIO2
Molecular Weight369.00 g/mol
Exact Mass367.89
IUPAC Namepropyl 5-bromo-2-iodobenzoate
SMILESCCCOC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C10H10BrIO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6H,2,5H2,1H3
InChIKeyFZIQESDDOUJWCG-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.00
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-bromo-2-iodobenzoate
CID 177237835
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethane;propyl 2-bromobenzoate
CID 90697369
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
propyl 4-(4-bromophenyl)benzoate
CID 54182451
propyl 2-bromo-4-chlorobenzoate
CID 103766992
decyl 4-bromo-2-methylbenzoate
CID 150872664
5-bromo-N'-(2-iodobenzoyl)-2-propoxybenzohydrazide
CID 17351725

Frequently Asked Questions

What is the IUPAC name of propyl 5-bromo-2-iodobenzoate?
The IUPAC name of propyl 5-bromo-2-iodobenzoate (CID 78907791) is propyl 5-bromo-2-iodobenzoate.
What is the SMILES notation for propyl 5-bromo-2-iodobenzoate?
The canonical SMILES for propyl 5-bromo-2-iodobenzoate is CCCOC(=O)c1cc(Br)ccc1I.
What is the InChIKey of propyl 5-bromo-2-iodobenzoate?
The InChIKey is FZIQESDDOUJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6H,2,5H2,1H3.
What are the key properties of propyl 5-bromo-2-iodobenzoate?
propyl 5-bromo-2-iodobenzoate has a molecular weight of 369.00 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-bromo-2-iodobenzoate is sourced from PubChem (CID 78907791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).