2-(4-bromo-N-methylanilino)acetonitrile

C9H9BrN2 — CID 11172146

IUPAC2-(4-bromo-N-methylanilino)acetonitrile
SMILESCN(CC#N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2-5H,7H2,1H3
InChIKeyRLEAQLVWFCWOOF-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.41
Rot. Bonds2

About 2-(4-bromo-N-methylanilino)acetonitrile

2-(4-bromo-N-methylanilino)acetonitrile (PubChem CID 11172146) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 2-(4-bromo-N-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-N-methylanilino)acetonitrile
PubChem CID11172146
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name2-(4-bromo-N-methylanilino)acetonitrile
SMILESCN(CC#N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2-5H,7H2,1H3
InChIKeyRLEAQLVWFCWOOF-UHFFFAOYSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.41
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 2-(4-bromo-N-methylanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-N-methylanilino)acetonitrile (CID 11172146) is 2-(4-bromo-N-methylanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-N-methylanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-N-methylanilino)acetonitrile is CN(CC#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromo-N-methylanilino)acetonitrile?
The InChIKey is RLEAQLVWFCWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2-5H,7H2,1H3.
What are the key properties of 2-(4-bromo-N-methylanilino)acetonitrile?
2-(4-bromo-N-methylanilino)acetonitrile has a molecular weight of 225.09 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylanilino)acetonitrile is sourced from PubChem (CID 11172146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).