N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H14BrNO3 — CID 2971401

IUPACN-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1ccccc1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14BrNO3/c17-13-4-2-1-3-12(13)10-18-16(19)11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyFFEMCTUUTLYYAP-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.15
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2971401) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2971401
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC NameN-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1ccccc1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14BrNO3/c17-13-4-2-1-3-12(13)10-18-16(19)11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyFFEMCTUUTLYYAP-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2971401) is N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCc1ccccc1Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FFEMCTUUTLYYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-13-4-2-1-3-12(13)10-18-16(19)11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).