N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H11BrClNO3 — CID 2957823

IUPACN-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C15H11BrClNO3/c16-10-6-5-9(7-11(10)17)18-15(19)14-8-20-12-3-1-2-4-13(12)21-14/h1-7,14H,8H2,(H,18,19)
InChIKeyLGGZJCNTHJNPAK-UHFFFAOYSA-N
MW368.61 g/mol
LogP3.88
Rot. Bonds2

About N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2957823) has the molecular formula C15H11BrClNO3 and a molecular weight of 368.61 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2957823
Molecular FormulaC15H11BrClNO3
Molecular Weight368.61 g/mol
Exact Mass366.96
IUPAC NameN-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C15H11BrClNO3/c16-10-6-5-9(7-11(10)17)18-15(19)14-8-20-12-3-1-2-4-13(12)21-14/h1-7,14H,8H2,(H,18,19)
InChIKeyLGGZJCNTHJNPAK-UHFFFAOYSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 28578245
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51537533
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18160948
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-(5-amino-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43548805

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2957823) is N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1)C1COc2ccccc2O1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LGGZJCNTHJNPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO3/c16-10-6-5-9(7-11(10)17)18-15(19)14-8-20-12-3-1-2-4-13(12)21-14/h1-7,14H,8H2,(H,18,19).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 368.61 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).