N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C16H14BrNO2 — CID 114307272

IUPACN-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(CBr)c1)C1Cc2ccccc2O1
InChIInChI=1S/C16H14BrNO2/c17-10-11-4-3-6-13(8-11)18-16(19)15-9-12-5-1-2-7-14(12)20-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyGPYYWPWMYKQJQE-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.52
Rot. Bonds3

About N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 114307272) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID114307272
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC NameN-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(CBr)c1)C1Cc2ccccc2O1
InChIInChI=1S/C16H14BrNO2/c17-10-11-4-3-6-13(8-11)18-16(19)15-9-12-5-1-2-7-14(12)20-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyGPYYWPWMYKQJQE-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
(2S)-N-(3-cyanophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083240
N-[4-(aminomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18070767
(2S)-N-(3,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9071678
N-(4-ethylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47114339
N-[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)-5-fluorophenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166224450
N-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43208767
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18140061
N-(3-hydroxy-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 64794939
N-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792754
N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
(2S)-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9077488

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 114307272) is N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1cccc(CBr)c1)C1Cc2ccccc2O1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is GPYYWPWMYKQJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-10-11-4-3-6-13(8-11)18-16(19)15-9-12-5-1-2-7-14(12)20-15/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 332.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 114307272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).