4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol

C13H13NO3 — CID 763154

IUPAC4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol
SMILESCc1cc(O)cc(O)c1/C=N/Cc1ccco1
InChIInChI=1S/C13H13NO3/c1-9-5-10(15)6-13(16)12(9)8-14-7-11-3-2-4-17-11/h2-6,8,15-16H,7H2,1H3/b14-8+
InChIKeyOCRWEJGSBFHLKJ-RIYZIHGNSA-N
MW231.25 g/mol
LogP2.62
Rot. Bonds3

About 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol

4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol (PubChem CID 763154) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol
PubChem CID763154
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol
SMILESCc1cc(O)cc(O)c1/C=N/Cc1ccco1
InChIInChI=1S/C13H13NO3/c1-9-5-10(15)6-13(16)12(9)8-14-7-11-3-2-4-17-11/h2-6,8,15-16H,7H2,1H3/b14-8+
InChIKeyOCRWEJGSBFHLKJ-RIYZIHGNSA-N
XLogP2.62
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol?
The IUPAC name of 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol (CID 763154) is 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol.
What is the SMILES notation for 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol?
The canonical SMILES for 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol is Cc1cc(O)cc(O)c1/C=N/Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol?
The InChIKey is OCRWEJGSBFHLKJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-5-10(15)6-13(16)12(9)8-14-7-11-3-2-4-17-11/h2-6,8,15-16H,7H2,1H3/b14-8+.
What are the key properties of 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol?
4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol has a molecular weight of 231.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyliminomethyl)-5-methylbenzene-1,3-diol is sourced from PubChem (CID 763154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).