(3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone

C15H12BrNO2 — CID 113367216

IUPAC(3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESNc1cccc(C(=O)c2ccc3c(c2)COC3)c1Br
InChIInChI=1S/C15H12BrNO2/c16-14-12(2-1-3-13(14)17)15(18)9-4-5-10-7-19-8-11(10)6-9/h1-6H,7-8,17H2
InChIKeyLTQQFNVHWBUBPJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.29
Rot. Bonds2

About (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone

(3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone (PubChem CID 113367216) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
PubChem CID113367216
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name(3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESNc1cccc(C(=O)c2ccc3c(c2)COC3)c1Br
InChIInChI=1S/C15H12BrNO2/c16-14-12(2-1-3-13(14)17)15(18)9-4-5-10-7-19-8-11(10)6-9/h1-6H,7-8,17H2
InChIKeyLTQQFNVHWBUBPJ-UHFFFAOYSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.29
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 (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The IUPAC name of (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone (CID 113367216) is (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone.
What is the SMILES notation for (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The canonical SMILES for (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone is Nc1cccc(C(=O)c2ccc3c(c2)COC3)c1Br.
What is the InChIKey of (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The InChIKey is LTQQFNVHWBUBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-14-12(2-1-3-13(14)17)15(18)9-4-5-10-7-19-8-11(10)6-9/h1-6H,7-8,17H2.
What are the key properties of (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone?
(3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone has a molecular weight of 318.17 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bromophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone is sourced from PubChem (CID 113367216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).