5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid

C12H11NO5 — CID 573328

IUPAC5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1occc1C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H11NO5/c1-7-9(4-5-17-7)11(14)13-6-8-2-3-10(18-8)12(15)16/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYOBRTNVYCBTSBS-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.81
Rot. Bonds4

About 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 573328) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID573328
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1occc1C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H11NO5/c1-7-9(4-5-17-7)11(14)13-6-8-2-3-10(18-8)12(15)16/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYOBRTNVYCBTSBS-UHFFFAOYSA-N
XLogP1.81
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 573328) is 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid is Cc1occc1C(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is YOBRTNVYCBTSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7-9(4-5-17-7)11(14)13-6-8-2-3-10(18-8)12(15)16/h2-5H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 573328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).