methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate

C9H10Br2O3 — CID 156693360

IUPACmethyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate
SMILESCCC(Br)c1oc(Br)cc1C(=O)OC
InChIInChI=1S/C9H10Br2O3/c1-3-6(10)8-5(9(12)13-2)4-7(11)14-8/h4,6H,3H2,1-2H3
InChIKeyLOESCQSKDZZXFK-UHFFFAOYSA-N
MW325.98 g/mol
LogP3.67
Rot. Bonds3

About methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate

methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate (PubChem CID 156693360) has the molecular formula C9H10Br2O3 and a molecular weight of 325.98 g/mol. Its IUPAC name is methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate
PubChem CID156693360
Molecular FormulaC9H10Br2O3
Molecular Weight325.98 g/mol
Exact Mass323.90
IUPAC Namemethyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate
SMILESCCC(Br)c1oc(Br)cc1C(=O)OC
InChIInChI=1S/C9H10Br2O3/c1-3-6(10)8-5(9(12)13-2)4-7(11)14-8/h4,6H,3H2,1-2H3
InChIKeyLOESCQSKDZZXFK-UHFFFAOYSA-N
XLogP3.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.98
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-propylfuran-3-carboxylate
CID 156693350
methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate
CID 134159328
methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate
CID 156693378
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 3-(aminomethyl)-5-bromofuran-2-carboxylate;hydrochloride
CID 171338286
methyl 5-(2-aminobutyl)-2-methylfuran-3-carboxylate
CID 170888841
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 5-bromo-3-formylfuran-2-carboxylate
CID 84696274
5-bromo-N-ethyl-2-methylfuran-3-carboxamide
CID 130987082
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate (CID 156693360) is methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate is CCC(Br)c1oc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate?
The InChIKey is LOESCQSKDZZXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O3/c1-3-6(10)8-5(9(12)13-2)4-7(11)14-8/h4,6H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate?
methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate has a molecular weight of 325.98 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate is sourced from PubChem (CID 156693360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).