N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H14BrNO3 — CID 114307285

IUPACN-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(Nc1cccc(CBr)c1)c1cccc2c1OCCO2
InChIInChI=1S/C16H14BrNO3/c17-10-11-3-1-4-12(9-11)18-16(19)13-5-2-6-14-15(13)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyDCYQFMWYBSNLEU-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.61
Rot. Bonds3

About N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 114307285) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID114307285
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC NameN-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(Nc1cccc(CBr)c1)c1cccc2c1OCCO2
InChIInChI=1S/C16H14BrNO3/c17-10-11-3-1-4-12(9-11)18-16(19)13-5-2-6-14-15(13)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyDCYQFMWYBSNLEU-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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

methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
CID 110699611
N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95302089
N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60610928
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 136528043
2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide
CID 114024071
N-(2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 47455792
N-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52775190
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773243
N-[3-(bromomethyl)phenyl]-2,5-dichlorobenzamide
CID 114307198
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614630
N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60596568

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 114307285) is N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(Nc1cccc(CBr)c1)c1cccc2c1OCCO2.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is DCYQFMWYBSNLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-10-11-3-1-4-12(9-11)18-16(19)13-5-2-6-14-15(13)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 114307285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).