2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one

C13H12ClNO2 — CID 114737306

IUPAC2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one
SMILESC=CCC(N)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H12ClNO2/c1-2-3-10(15)13(16)12-7-8-6-9(14)4-5-11(8)17-12/h2,4-7,10H,1,3,15H2
InChIKeyJNFKAOUTWZFHML-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.17
Rot. Bonds4

About 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one

2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one (PubChem CID 114737306) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one.

Molecular Properties

Compound Name2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one
PubChem CID114737306
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one
SMILESC=CCC(N)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H12ClNO2/c1-2-3-10(15)13(16)12-7-8-6-9(14)4-5-11(8)17-12/h2,4-7,10H,1,3,15H2
InChIKeyJNFKAOUTWZFHML-UHFFFAOYSA-N
XLogP3.17
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.17
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

5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
CID 131881356
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
CID 115808509
3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737160
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859
(5-chloro-1-benzofuran-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 114885265
3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine
CID 57296917

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one?
The IUPAC name of 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one (CID 114737306) is 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one.
What is the SMILES notation for 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one?
The canonical SMILES for 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one is C=CCC(N)C(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one?
The InChIKey is JNFKAOUTWZFHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-2-3-10(15)13(16)12-7-8-6-9(14)4-5-11(8)17-12/h2,4-7,10H,1,3,15H2.
What are the key properties of 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one?
2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one has a molecular weight of 249.70 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one is sourced from PubChem (CID 114737306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).