2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide

C15H11BrN2O5 — CID 1370156

IUPAC2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H11BrN2O5/c16-12-3-2-10(18(20)21)8-11(12)15(19)17-9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyCSEKSRUYOXVRHT-UHFFFAOYSA-N
MW379.17 g/mol
LogP3.38
Rot. Bonds3

About 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide (PubChem CID 1370156) has the molecular formula C15H11BrN2O5 and a molecular weight of 379.17 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
PubChem CID1370156
Molecular FormulaC15H11BrN2O5
Molecular Weight379.17 g/mol
Exact Mass377.99
IUPAC Name2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H11BrN2O5/c16-12-3-2-10(18(20)21)8-11(12)15(19)17-9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyCSEKSRUYOXVRHT-UHFFFAOYSA-N
XLogP3.38
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
CID 3495181
N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
CID 103988951
2-bromo-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 79240934
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
CID 92656297
N-[3-[(2-bromo-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 15993765
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 42150971
2-bromo-5-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 62904187
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide (CID 1370156) is 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide?
The InChIKey is CSEKSRUYOXVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O5/c16-12-3-2-10(18(20)21)8-11(12)15(19)17-9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19).
What are the key properties of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide?
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide has a molecular weight of 379.17 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide is sourced from PubChem (CID 1370156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).