N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H14BrNO3 — CID 114309728

IUPACN-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccccc1CBr)C1COc2ccccc2O1
InChIInChI=1S/C16H14BrNO3/c17-9-11-5-1-2-6-12(11)18-16(19)15-10-20-13-7-3-4-8-14(13)21-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeySEBOGNOAONGNKD-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.36
Rot. Bonds3

About N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 114309728) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID114309728
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC NameN-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccccc1CBr)C1COc2ccccc2O1
InChIInChI=1S/C16H14BrNO3/c17-9-11-5-1-2-6-12(11)18-16(19)15-10-20-13-7-3-4-8-14(13)21-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeySEBOGNOAONGNKD-UHFFFAOYSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463995
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
N-(2-phenylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2956478
(3R)-N-(3-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8503338
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 114309728) is N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccccc1CBr)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SEBOGNOAONGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-9-11-5-1-2-6-12(11)18-16(19)15-10-20-13-7-3-4-8-14(13)21-15/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 114309728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).