4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid

C10H12BrNO3 — CID 164646538

IUPAC4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid
SMILESCN(c1oc(C(=O)O)cc1Br)C1CCC1
InChIInChI=1S/C10H12BrNO3/c1-12(6-3-2-4-6)9-7(11)5-8(15-9)10(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyMXENXBRIIPEFNC-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.73
Rot. Bonds3

About 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid

4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid (PubChem CID 164646538) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid
PubChem CID164646538
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid
SMILESCN(c1oc(C(=O)O)cc1Br)C1CCC1
InChIInChI=1S/C10H12BrNO3/c1-12(6-3-2-4-6)9-7(11)5-8(15-9)10(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyMXENXBRIIPEFNC-UHFFFAOYSA-N
XLogP2.73
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid?
The IUPAC name of 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid (CID 164646538) is 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid is CN(c1oc(C(=O)O)cc1Br)C1CCC1.
What is the InChIKey of 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid?
The InChIKey is MXENXBRIIPEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-12(6-3-2-4-6)9-7(11)5-8(15-9)10(13)14/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid?
4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid has a molecular weight of 274.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid is sourced from PubChem (CID 164646538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).