2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile

C10H9BrN4 — CID 24695091

IUPAC2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(Br)cc1N
InChIInChI=1S/C10H9BrN4/c11-8-1-2-10(9(14)7-8)15(5-3-12)6-4-13/h1-2,7H,5-6,14H2
InChIKeyAQLMGEVXTZNQNV-UHFFFAOYSA-N
MW265.11 g/mol
LogP1.88
Rot. Bonds3

About 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile

2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile (PubChem CID 24695091) has the molecular formula C10H9BrN4 and a molecular weight of 265.11 g/mol. Its IUPAC name is 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile
PubChem CID24695091
Molecular FormulaC10H9BrN4
Molecular Weight265.11 g/mol
Exact Mass264.00
IUPAC Name2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(Br)cc1N
InChIInChI=1S/C10H9BrN4/c11-8-1-2-10(9(14)7-8)15(5-3-12)6-4-13/h1-2,7H,5-6,14H2
InChIKeyAQLMGEVXTZNQNV-UHFFFAOYSA-N
XLogP1.88
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile?
The IUPAC name of 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile (CID 24695091) is 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile.
What is the SMILES notation for 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile?
The canonical SMILES for 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile is N#CCN(CC#N)c1ccc(Br)cc1N.
What is the InChIKey of 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile?
The InChIKey is AQLMGEVXTZNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4/c11-8-1-2-10(9(14)7-8)15(5-3-12)6-4-13/h1-2,7H,5-6,14H2.
What are the key properties of 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile?
2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile has a molecular weight of 265.11 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile is sourced from PubChem (CID 24695091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).