4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid

C8H11NO3 — CID 686825

IUPAC4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)O)c1CN
InChIInChI=1S/C8H11NO3/c1-4-6(3-9)7(8(10)11)5(2)12-4/h3,9H2,1-2H3,(H,10,11)
InChIKeyYOCHMFNEBPNGTF-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.05
Rot. Bonds2

About 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid

4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 686825) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid
PubChem CID686825
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)O)c1CN
InChIInChI=1S/C8H11NO3/c1-4-6(3-9)7(8(10)11)5(2)12-4/h3,9H2,1-2H3,(H,10,11)
InChIKeyYOCHMFNEBPNGTF-UHFFFAOYSA-N
XLogP1.05
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid (CID 686825) is 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(C(=O)O)c1CN.
What is the InChIKey of 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is YOCHMFNEBPNGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4-6(3-9)7(8(10)11)5(2)12-4/h3,9H2,1-2H3,(H,10,11).
What are the key properties of 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid?
4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 686825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).