3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde

C12H11NO3 — CID 136817339

IUPAC3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde
SMILESO=Cc1oc(O)cc1NCc1ccccc1
InChIInChI=1S/C12H11NO3/c14-8-11-10(6-12(15)16-11)13-7-9-4-2-1-3-5-9/h1-6,8,13,15H,7H2
InChIKeyVOFJQPRGEIEUJE-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.41
Rot. Bonds4

About 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde

3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde (PubChem CID 136817339) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde.

Molecular Properties

Compound Name3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde
PubChem CID136817339
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde
SMILESO=Cc1oc(O)cc1NCc1ccccc1
InChIInChI=1S/C12H11NO3/c14-8-11-10(6-12(15)16-11)13-7-9-4-2-1-3-5-9/h1-6,8,13,15H,7H2
InChIKeyVOFJQPRGEIEUJE-UHFFFAOYSA-N
XLogP2.41
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde?
The IUPAC name of 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde (CID 136817339) is 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde.
What is the SMILES notation for 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde?
The canonical SMILES for 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde is O=Cc1oc(O)cc1NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde?
The InChIKey is VOFJQPRGEIEUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-8-11-10(6-12(15)16-11)13-7-9-4-2-1-3-5-9/h1-6,8,13,15H,7H2.
What are the key properties of 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde?
3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde has a molecular weight of 217.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-hydroxyfuran-2-carbaldehyde is sourced from PubChem (CID 136817339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).