1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride

C13H14ClNO3 — CID 87888033

IUPAC1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride
SMILESCCC(=O)C(=O)Cl.NCc1ccc2occc2c1
InChIInChI=1S/C9H9NO.C4H5ClO2/c10-6-7-1-2-9-8(5-7)3-4-11-9;1-2-3(6)4(5)7/h1-5H,6,10H2;2H2,1H3
InChIKeyAPHLSONSWLNKLO-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.62
Rot. Bonds3

About 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride

1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride (PubChem CID 87888033) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride.

Molecular Properties

Compound Name1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride
PubChem CID87888033
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride
SMILESCCC(=O)C(=O)Cl.NCc1ccc2occc2c1
InChIInChI=1S/C9H9NO.C4H5ClO2/c10-6-7-1-2-9-8(5-7)3-4-11-9;1-2-3(6)4(5)7/h1-5H,6,10H2;2H2,1H3
InChIKeyAPHLSONSWLNKLO-UHFFFAOYSA-N
XLogP2.62
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride?
The IUPAC name of 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride (CID 87888033) is 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride.
What is the SMILES notation for 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride?
The canonical SMILES for 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride is CCC(=O)C(=O)Cl.NCc1ccc2occc2c1.
What is the InChIKey of 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride?
The InChIKey is APHLSONSWLNKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C4H5ClO2/c10-6-7-1-2-9-8(5-7)3-4-11-9;1-2-3(6)4(5)7/h1-5H,6,10H2;2H2,1H3.
What are the key properties of 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride?
1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride has a molecular weight of 267.71 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride is sourced from PubChem (CID 87888033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).