N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide

C16H12Br2N2O — CID 103908093

IUPACN-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H12Br2N2O/c17-14-8-13(9-15(18)10-14)16(21)20(7-6-19)11-12-4-2-1-3-5-12/h1-5,8-10H,7,11H2
InChIKeyZJKXLJKHHHEGEP-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.38
Rot. Bonds4

About N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide

N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide (PubChem CID 103908093) has the molecular formula C16H12Br2N2O and a molecular weight of 408.09 g/mol. Its IUPAC name is N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
PubChem CID103908093
Molecular FormulaC16H12Br2N2O
Molecular Weight408.09 g/mol
Exact Mass405.93
IUPAC NameN-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H12Br2N2O/c17-14-8-13(9-15(18)10-14)16(21)20(7-6-19)11-12-4-2-1-3-5-12/h1-5,8-10H,7,11H2
InChIKeyZJKXLJKHHHEGEP-UHFFFAOYSA-N
XLogP4.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide?
The IUPAC name of N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide (CID 103908093) is N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide.
What is the SMILES notation for N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide?
The canonical SMILES for N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide is N#CCN(Cc1ccccc1)C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide?
The InChIKey is ZJKXLJKHHHEGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O/c17-14-8-13(9-15(18)10-14)16(21)20(7-6-19)11-12-4-2-1-3-5-12/h1-5,8-10H,7,11H2.
What are the key properties of N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide?
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide has a molecular weight of 408.09 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide is sourced from PubChem (CID 103908093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).