3-(but-2-enylamino)-3H-2-benzofuran-1-one

C12H13NO2 — CID 154152201

IUPAC3-(but-2-enylamino)-3H-2-benzofuran-1-one
SMILESCC=CCNC1OC(=O)c2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-3-8-13-11-9-6-4-5-7-10(9)12(14)15-11/h2-7,11,13H,8H2,1H3
InChIKeyTYDXTDPHPIBCJU-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.02
Rot. Bonds3

About 3-(but-2-enylamino)-3H-2-benzofuran-1-one

3-(but-2-enylamino)-3H-2-benzofuran-1-one (PubChem CID 154152201) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(but-2-enylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(but-2-enylamino)-3H-2-benzofuran-1-one
PubChem CID154152201
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(but-2-enylamino)-3H-2-benzofuran-1-one
SMILESCC=CCNC1OC(=O)c2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-3-8-13-11-9-6-4-5-7-10(9)12(14)15-11/h2-7,11,13H,8H2,1H3
InChIKeyTYDXTDPHPIBCJU-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(prop-2-enylamino)-3H-2-benzofuran-1-one
CID 82533817
3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one
CID 154128463
(3S)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042036
(3R)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042035
3-(4-ethylanilino)-3H-2-benzofuran-1-one
CID 3152809
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854
3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
CID 43826879
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
3-(cyclooctylamino)-3H-2-benzofuran-1-one
CID 18876437
(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 40513894
1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea
CID 4766516

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(but-2-enylamino)-3H-2-benzofuran-1-one (CID 154152201) is 3-(but-2-enylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(but-2-enylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(but-2-enylamino)-3H-2-benzofuran-1-one is CC=CCNC1OC(=O)c2ccccc21.
What is the InChIKey of 3-(but-2-enylamino)-3H-2-benzofuran-1-one?
The InChIKey is TYDXTDPHPIBCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-8-13-11-9-6-4-5-7-10(9)12(14)15-11/h2-7,11,13H,8H2,1H3.
What are the key properties of 3-(but-2-enylamino)-3H-2-benzofuran-1-one?
3-(but-2-enylamino)-3H-2-benzofuran-1-one has a molecular weight of 203.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 154152201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).