5-bromo-N-cyano-2-methylbenzamide

C9H7BrN2O — CID 79194452

IUPAC5-bromo-N-cyano-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC#N
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(10)4-8(6)9(13)12-5-11/h2-4H,1H3,(H,12,13)
InChIKeyIDLZZZGCBNTGJY-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.97
Rot. Bonds1

About 5-bromo-N-cyano-2-methylbenzamide

5-bromo-N-cyano-2-methylbenzamide (PubChem CID 79194452) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 5-bromo-N-cyano-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-cyano-2-methylbenzamide
PubChem CID79194452
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name5-bromo-N-cyano-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC#N
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(10)4-8(6)9(13)12-5-11/h2-4H,1H3,(H,12,13)
InChIKeyIDLZZZGCBNTGJY-UHFFFAOYSA-N
XLogP1.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.97
H-Bond Donors ≤ 51
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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Related Compounds

5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372673
5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
CID 65307660
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500891
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
5-bromo-N-(2,6-dimethylphenyl)-2-methylbenzamide
CID 65307111
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
5-bromo-2-methyl-N-(2-methylphenyl)benzamide
CID 65307068
3-chloro-N-cyano-4-methylbenzamide
CID 79194482
5-bromo-2-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 65306886

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-cyano-2-methylbenzamide?
The IUPAC name of 5-bromo-N-cyano-2-methylbenzamide (CID 79194452) is 5-bromo-N-cyano-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-cyano-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-cyano-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NC#N.
What is the InChIKey of 5-bromo-N-cyano-2-methylbenzamide?
The InChIKey is IDLZZZGCBNTGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-6-2-3-7(10)4-8(6)9(13)12-5-11/h2-4H,1H3,(H,12,13).
What are the key properties of 5-bromo-N-cyano-2-methylbenzamide?
5-bromo-N-cyano-2-methylbenzamide has a molecular weight of 239.07 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-cyano-2-methylbenzamide is sourced from PubChem (CID 79194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).