2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile

C8H6BrClN2 — CID 131367574

IUPAC2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(N)c(Br)c1
InChIInChI=1S/C8H6BrClN2/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4H,1,12H2
InChIKeyBPELDNGGERSFCI-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.75
Rot. Bonds1

About 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile

2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile (PubChem CID 131367574) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
PubChem CID131367574
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(N)c(Br)c1
InChIInChI=1S/C8H6BrClN2/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4H,1,12H2
InChIKeyBPELDNGGERSFCI-UHFFFAOYSA-N
XLogP2.75
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile?
The IUPAC name of 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile (CID 131367574) is 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile is N#CCc1cc(Cl)c(N)c(Br)c1.
What is the InChIKey of 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile?
The InChIKey is BPELDNGGERSFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4H,1,12H2.
What are the key properties of 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile?
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile has a molecular weight of 245.51 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile is sourced from PubChem (CID 131367574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).