[(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate

C12H13NO3 — CID 135616912

IUPAC[(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate
SMILESO=C(O/N=C/c1ccc(O)cc1)C1CCC1
InChIInChI=1S/C12H13NO3/c14-11-6-4-9(5-7-11)8-13-16-12(15)10-2-1-3-10/h4-8,10,14H,1-3H2/b13-8+
InChIKeyQXXGWJMQFQQXPJ-MDWZMJQESA-N
MW219.24 g/mol
LogP2.07
Rot. Bonds3

About [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate

[(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate (PubChem CID 135616912) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate
PubChem CID135616912
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate
SMILESO=C(O/N=C/c1ccc(O)cc1)C1CCC1
InChIInChI=1S/C12H13NO3/c14-11-6-4-9(5-7-11)8-13-16-12(15)10-2-1-3-10/h4-8,10,14H,1-3H2/b13-8+
InChIKeyQXXGWJMQFQQXPJ-MDWZMJQESA-N
XLogP2.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate?
The IUPAC name of [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate (CID 135616912) is [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate.
What is the SMILES notation for [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate?
The canonical SMILES for [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate is O=C(O/N=C/c1ccc(O)cc1)C1CCC1.
What is the InChIKey of [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate?
The InChIKey is QXXGWJMQFQQXPJ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-6-4-9(5-7-11)8-13-16-12(15)10-2-1-3-10/h4-8,10,14H,1-3H2/b13-8+.
What are the key properties of [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate?
[(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate has a molecular weight of 219.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-hydroxyphenyl)methylideneamino] cyclobutanecarboxylate is sourced from PubChem (CID 135616912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).