N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide

C14H10BrN3O2Se — CID 60660920

IUPACN-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc3n[se]nc23)cc1Br
InChIInChI=1S/C14H10BrN3O2Se/c1-20-12-6-5-8(7-9(12)15)14(19)16-10-3-2-4-11-13(10)18-21-17-11/h2-7H,1H3,(H,16,19)
InChIKeySJTSFNLSOLNLAP-UHFFFAOYSA-N
MW411.12 g/mol
LogP2.71
Rot. Bonds3

About N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide

N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide (PubChem CID 60660920) has the molecular formula C14H10BrN3O2Se and a molecular weight of 411.12 g/mol. Its IUPAC name is N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide
PubChem CID60660920
Molecular FormulaC14H10BrN3O2Se
Molecular Weight411.12 g/mol
Exact Mass410.91
IUPAC NameN-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc3n[se]nc23)cc1Br
InChIInChI=1S/C14H10BrN3O2Se/c1-20-12-6-5-8(7-9(12)15)14(19)16-10-3-2-4-11-13(10)18-21-17-11/h2-7H,1H3,(H,16,19)
InChIKeySJTSFNLSOLNLAP-UHFFFAOYSA-N
XLogP2.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
N-(2,1,3-benzoselenadiazol-4-yl)-4-fluoro-3-methylbenzamide
CID 63213096
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
N-[2-(2-amino-2-oxoethyl)phenyl]-3-bromo-4-methoxybenzamide
CID 47037283
3-bromo-4-methoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150898
3-bromo-N-(4-bromo-2-iodophenyl)-4-methoxybenzamide
CID 3325521
3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 4027215
3-bromo-N-(2-bromo-4-chlorophenyl)-4-methoxybenzamide
CID 81027184
N-(2,1,3-benzoselenadiazol-4-yl)-5-bromopyridine-2-carboxamide
CID 62955088
3-bromo-4-methoxy-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 41369739

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide?
The IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide (CID 60660920) is N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc3n[se]nc23)cc1Br.
What is the InChIKey of N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide?
The InChIKey is SJTSFNLSOLNLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2Se/c1-20-12-6-5-8(7-9(12)15)14(19)16-10-3-2-4-11-13(10)18-21-17-11/h2-7H,1H3,(H,16,19).
What are the key properties of N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide?
N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide has a molecular weight of 411.12 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoselenadiazol-4-yl)-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 60660920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).