3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide

C16H10BrN3O — CID 104854750

IUPAC3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C16H10BrN3O/c1-10-4-12(6-14(17)5-10)16(21)20-15-3-2-11(8-18)13(7-15)9-19/h2-7H,1H3,(H,20,21)
InChIKeyROAZKIHOUQIJGO-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.75
Rot. Bonds2

About 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide

3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide (PubChem CID 104854750) has the molecular formula C16H10BrN3O and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide
PubChem CID104854750
Molecular FormulaC16H10BrN3O
Molecular Weight340.18 g/mol
Exact Mass339.00
IUPAC Name3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C16H10BrN3O/c1-10-4-12(6-14(17)5-10)16(21)20-15-3-2-11(8-18)13(7-15)9-19/h2-7H,1H3,(H,20,21)
InChIKeyROAZKIHOUQIJGO-UHFFFAOYSA-N
XLogP3.75
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-bromo-N-(3,4-dicyanophenyl)benzamide
CID 107786866
3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
N-(4-acetylphenyl)-3-bromo-5-methylbenzamide
CID 104851617
N-(3,4-dicyanophenyl)-3,5-dihydroxybenzamide
CID 103944403
3-bromo-N-(2-bromo-4-cyanophenyl)-5-methylbenzamide
CID 104852225
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
5-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 104850638
4-tert-butyl-N-(3,4-dicyanophenyl)benzamide
CID 78843259
N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide
CID 59266301
N-(3,4-dicyanophenyl)acetamide
CID 12938829
3-bromo-N-(3-fluoro-5-methylphenyl)-5-methylbenzamide
CID 113460801
3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851534

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide (CID 104854750) is 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2ccc(C#N)c(C#N)c2)c1.
What is the InChIKey of 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide?
The InChIKey is ROAZKIHOUQIJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O/c1-10-4-12(6-14(17)5-10)16(21)20-15-3-2-11(8-18)13(7-15)9-19/h2-7H,1H3,(H,20,21).
What are the key properties of 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide?
3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide has a molecular weight of 340.18 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide is sourced from PubChem (CID 104854750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).