2-bromo-4-(trioxidanyl)benzamide

C7H6BrNO4 — CID 143797980

IUPAC2-bromo-4-(trioxidanyl)benzamide
SMILESNC(=O)c1ccc(OOO)cc1Br
InChIInChI=1S/C7H6BrNO4/c8-6-3-4(12-13-11)1-2-5(6)7(9)10/h1-3,11H,(H2,9,10)
InChIKeyPVVBBOGTLSQORB-UHFFFAOYSA-N
MW248.03 g/mol
LogP1.33
Rot. Bonds3

About 2-bromo-4-(trioxidanyl)benzamide

2-bromo-4-(trioxidanyl)benzamide (PubChem CID 143797980) has the molecular formula C7H6BrNO4 and a molecular weight of 248.03 g/mol. Its IUPAC name is 2-bromo-4-(trioxidanyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-(trioxidanyl)benzamide
PubChem CID143797980
Molecular FormulaC7H6BrNO4
Molecular Weight248.03 g/mol
Exact Mass246.95
IUPAC Name2-bromo-4-(trioxidanyl)benzamide
SMILESNC(=O)c1ccc(OOO)cc1Br
InChIInChI=1S/C7H6BrNO4/c8-6-3-4(12-13-11)1-2-5(6)7(9)10/h1-3,11H,(H2,9,10)
InChIKeyPVVBBOGTLSQORB-UHFFFAOYSA-N
XLogP1.33
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-hydroxybenzamide
CID 103693582
2-bromo-4-[4-(2-hydroxyethyl)phenoxy]benzamide
CID 107709609
4-(3-aminocyclohexyl)oxy-2-bromobenzamide
CID 107281575
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
2-bromobenzamide;hydrochloride
CID 68911907
2-amino-5-methoxybenzamide;ethane
CID 142071126
2-(3-bromo-4-fluorophenoxy)-4-methylbenzamide
CID 83233548
2-bromo-4-(2-fluoroethoxy)benzoic acid
CID 87321445
4-(2-bromo-4-methylphenoxy)-2-methylbenzamide
CID 81273209
4-(4-aminopyrazol-1-yl)-2-bromobenzamide
CID 107281218
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trioxidanyl)benzamide?
The IUPAC name of 2-bromo-4-(trioxidanyl)benzamide (CID 143797980) is 2-bromo-4-(trioxidanyl)benzamide.
What is the SMILES notation for 2-bromo-4-(trioxidanyl)benzamide?
The canonical SMILES for 2-bromo-4-(trioxidanyl)benzamide is NC(=O)c1ccc(OOO)cc1Br.
What is the InChIKey of 2-bromo-4-(trioxidanyl)benzamide?
The InChIKey is PVVBBOGTLSQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4/c8-6-3-4(12-13-11)1-2-5(6)7(9)10/h1-3,11H,(H2,9,10).
What are the key properties of 2-bromo-4-(trioxidanyl)benzamide?
2-bromo-4-(trioxidanyl)benzamide has a molecular weight of 248.03 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trioxidanyl)benzamide is sourced from PubChem (CID 143797980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).