N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide

C9H7BrN2O2 — CID 115171833

IUPACN-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
SMILESCOc1ccc(NC(=O)C#N)cc1Br
InChIInChI=1S/C9H7BrN2O2/c1-14-8-3-2-6(4-7(8)10)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKeyOOPOGYKUXXCJOP-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.92
Rot. Bonds2

About N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide

N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide (PubChem CID 115171833) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
PubChem CID115171833
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC NameN-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
SMILESCOc1ccc(NC(=O)C#N)cc1Br
InChIInChI=1S/C9H7BrN2O2/c1-14-8-3-2-6(4-7(8)10)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKeyOOPOGYKUXXCJOP-UHFFFAOYSA-N
XLogP1.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
1-cyano-N-(3-ethyl-4-methoxyphenyl)formamide
CID 115171848
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
CID 115184554
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
3-bromo-N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 3493450
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide (CID 115171833) is N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide is COc1ccc(NC(=O)C#N)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide?
The InChIKey is OOPOGYKUXXCJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-8-3-2-6(4-7(8)10)12-9(13)5-11/h2-4H,1H3,(H,12,13).
What are the key properties of N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide?
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide has a molecular weight of 255.07 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide is sourced from PubChem (CID 115171833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).