N-(5-bromo-2-methylphenyl)-1-cyanoformamide

C9H7BrN2O — CID 115171914

IUPACN-(5-bromo-2-methylphenyl)-1-cyanoformamide
SMILESCc1ccc(Br)cc1NC(=O)C#N
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(10)4-8(6)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKeySNVIKAJYVWVUKV-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.22
Rot. Bonds1

About N-(5-bromo-2-methylphenyl)-1-cyanoformamide

N-(5-bromo-2-methylphenyl)-1-cyanoformamide (PubChem CID 115171914) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-1-cyanoformamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-1-cyanoformamide
PubChem CID115171914
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC NameN-(5-bromo-2-methylphenyl)-1-cyanoformamide
SMILESCc1ccc(Br)cc1NC(=O)C#N
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(10)4-8(6)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKeySNVIKAJYVWVUKV-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-bromo-2-methylphenyl)but-2-enamide
CID 43806497
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
N-(5-bromo-2-methylphenyl)-2,6-dihydroxybenzamide
CID 107688790
2-amino-N-(5-bromo-2-methylphenyl)propanamide;hydrochloride
CID 119279910
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
N-(5-bromo-2-methylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61061508
N-(5-bromo-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 43806366
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbutanamide
CID 43712521
N-(5-bromo-2-methylphenyl)-3-hydroxy-4-methylbenzamide
CID 43806148

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-1-cyanoformamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-1-cyanoformamide (CID 115171914) is N-(5-bromo-2-methylphenyl)-1-cyanoformamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-1-cyanoformamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-1-cyanoformamide is Cc1ccc(Br)cc1NC(=O)C#N.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-1-cyanoformamide?
The InChIKey is SNVIKAJYVWVUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-6-2-3-7(10)4-8(6)12-9(13)5-11/h2-4H,1H3,(H,12,13).
What are the key properties of N-(5-bromo-2-methylphenyl)-1-cyanoformamide?
N-(5-bromo-2-methylphenyl)-1-cyanoformamide has a molecular weight of 239.07 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-1-cyanoformamide is sourced from PubChem (CID 115171914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).