N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide

C16H13BrN2O — CID 171476731

IUPACN-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide
SMILESCc1ccc(C(=O)N(C#N)Cc2ccccc2Br)cc1
InChIInChI=1S/C16H13BrN2O/c1-12-6-8-13(9-7-12)16(20)19(11-18)10-14-4-2-3-5-15(14)17/h2-9H,10H2,1H3
InChIKeyWOARXAVXAMFRKT-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.88
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide

N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide (PubChem CID 171476731) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide
PubChem CID171476731
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC NameN-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide
SMILESCc1ccc(C(=O)N(C#N)Cc2ccccc2Br)cc1
InChIInChI=1S/C16H13BrN2O/c1-12-6-8-13(9-7-12)16(20)19(11-18)10-14-4-2-3-5-15(14)17/h2-9H,10H2,1H3
InChIKeyWOARXAVXAMFRKT-UHFFFAOYSA-N
XLogP3.88
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide (CID 171476731) is N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide is Cc1ccc(C(=O)N(C#N)Cc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide?
The InChIKey is WOARXAVXAMFRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-12-6-8-13(9-7-12)16(20)19(11-18)10-14-4-2-3-5-15(14)17/h2-9H,10H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide?
N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide has a molecular weight of 329.20 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide is sourced from PubChem (CID 171476731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).