(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

C15H15NO2 — CID 59755758

IUPAC(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESNc1cccc(/C=C2\OC(=O)C3=C2CCCC3)c1
InChIInChI=1S/C15H15NO2/c16-11-5-3-4-10(8-11)9-14-12-6-1-2-7-13(12)15(17)18-14/h3-5,8-9H,1-2,6-7,16H2/b14-9-
InChIKeyUQEJHHJYHYHCBC-ZROIWOOFSA-N
MW241.29 g/mol
LogP3.04
Rot. Bonds1

About (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 59755758) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID59755758
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESNc1cccc(/C=C2\OC(=O)C3=C2CCCC3)c1
InChIInChI=1S/C15H15NO2/c16-11-5-3-4-10(8-11)9-14-12-6-1-2-7-13(12)15(17)18-14/h3-5,8-9H,1-2,6-7,16H2/b14-9-
InChIKeyUQEJHHJYHYHCBC-ZROIWOOFSA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 59755758) is (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one is Nc1cccc(/C=C2\OC(=O)C3=C2CCCC3)c1.
What is the InChIKey of (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is UQEJHHJYHYHCBC-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H15NO2/c16-11-5-3-4-10(8-11)9-14-12-6-1-2-7-13(12)15(17)18-14/h3-5,8-9H,1-2,6-7,16H2/b14-9-.
What are the key properties of (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 241.29 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 59755758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).