4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate

C8H11NO3 — CID 3493636

IUPAC4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)[O-])c1C[NH3+]
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
LogP-1.00
Rot. Bonds2

About 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate

4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate (PubChem CID 3493636) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate
PubChem CID3493636
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)[O-])c1C[NH3+]
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
XLogP-1.00
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate (CID 3493636) is 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)[O-])c1C[NH3+].
What is the InChIKey of 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate?
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-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate?
4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azaniumylmethyl)-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 3493636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).