methyl 2-(3-bromopropoxy)-5-iodobenzoate

C11H12BrIO3 — CID 89053252

IUPACmethyl 2-(3-bromopropoxy)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCCCBr
InChIInChI=1S/C11H12BrIO3/c1-15-11(14)9-7-8(13)3-4-10(9)16-6-2-5-12/h3-4,7H,2,5-6H2,1H3
InChIKeyBMNKNEIHGZQSMU-UHFFFAOYSA-N
MW399.02 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-(3-bromopropoxy)-5-iodobenzoate

methyl 2-(3-bromopropoxy)-5-iodobenzoate (PubChem CID 89053252) has the molecular formula C11H12BrIO3 and a molecular weight of 399.02 g/mol. Its IUPAC name is methyl 2-(3-bromopropoxy)-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-bromopropoxy)-5-iodobenzoate
PubChem CID89053252
Molecular FormulaC11H12BrIO3
Molecular Weight399.02 g/mol
Exact Mass397.90
IUPAC Namemethyl 2-(3-bromopropoxy)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCCCBr
InChIInChI=1S/C11H12BrIO3/c1-15-11(14)9-7-8(13)3-4-10(9)16-6-2-5-12/h3-4,7H,2,5-6H2,1H3
InChIKeyBMNKNEIHGZQSMU-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.02
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
5-iodo-2-pentoxybenzoic acid
CID 82996012
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
5-iodo-2-propoxybenzoic acid
CID 10804556
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
CID 72698508
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
azane;methyl 2-amino-5-iodobenzoate
CID 122622802

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromopropoxy)-5-iodobenzoate?
The IUPAC name of methyl 2-(3-bromopropoxy)-5-iodobenzoate (CID 89053252) is methyl 2-(3-bromopropoxy)-5-iodobenzoate.
What is the SMILES notation for methyl 2-(3-bromopropoxy)-5-iodobenzoate?
The canonical SMILES for methyl 2-(3-bromopropoxy)-5-iodobenzoate is COC(=O)c1cc(I)ccc1OCCCBr.
What is the InChIKey of methyl 2-(3-bromopropoxy)-5-iodobenzoate?
The InChIKey is BMNKNEIHGZQSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO3/c1-15-11(14)9-7-8(13)3-4-10(9)16-6-2-5-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of methyl 2-(3-bromopropoxy)-5-iodobenzoate?
methyl 2-(3-bromopropoxy)-5-iodobenzoate has a molecular weight of 399.02 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromopropoxy)-5-iodobenzoate is sourced from PubChem (CID 89053252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).