5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid

C12H10BrNO4 — CID 82859024

IUPAC5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid
SMILESCOc1cc(Nc2ccc(C(=O)O)o2)ccc1Br
InChIInChI=1S/C12H10BrNO4/c1-17-10-6-7(2-3-8(10)13)14-11-5-4-9(18-11)12(15)16/h2-6,14H,1H3,(H,15,16)
InChIKeyMZXDBKPROFVRMS-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.49
Rot. Bonds4

About 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid

5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid (PubChem CID 82859024) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid
PubChem CID82859024
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid
SMILESCOc1cc(Nc2ccc(C(=O)O)o2)ccc1Br
InChIInChI=1S/C12H10BrNO4/c1-17-10-6-7(2-3-8(10)13)14-11-5-4-9(18-11)12(15)16/h2-6,14H,1H3,(H,15,16)
InChIKeyMZXDBKPROFVRMS-UHFFFAOYSA-N
XLogP3.49
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid?
The IUPAC name of 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid (CID 82859024) is 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid is COc1cc(Nc2ccc(C(=O)O)o2)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid?
The InChIKey is MZXDBKPROFVRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-17-10-6-7(2-3-8(10)13)14-11-5-4-9(18-11)12(15)16/h2-6,14H,1H3,(H,15,16).
What are the key properties of 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid?
5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid is sourced from PubChem (CID 82859024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).