2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile

C10H8BrClN2 — CID 54071753

IUPAC2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile
SMILESC/N=C(/c1ccc(Cl)cc1)C(Br)C#N
InChIInChI=1S/C10H8BrClN2/c1-14-10(9(11)6-13)7-2-4-8(12)5-3-7/h2-5,9H,1H3/b14-10-
InChIKeyMGYATOYYOUGAPT-UVTDQMKNSA-N
MW271.55 g/mol
LogP3.05
Rot. Bonds2

About 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile

2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile (PubChem CID 54071753) has the molecular formula C10H8BrClN2 and a molecular weight of 271.55 g/mol. Its IUPAC name is 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile.

Molecular Properties

Compound Name2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile
PubChem CID54071753
Molecular FormulaC10H8BrClN2
Molecular Weight271.55 g/mol
Exact Mass269.96
IUPAC Name2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile
SMILESC/N=C(/c1ccc(Cl)cc1)C(Br)C#N
InChIInChI=1S/C10H8BrClN2/c1-14-10(9(11)6-13)7-2-4-8(12)5-3-7/h2-5,9H,1H3/b14-10-
InChIKeyMGYATOYYOUGAPT-UVTDQMKNSA-N
XLogP3.05
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
The IUPAC name of 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile (CID 54071753) is 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile.
What is the SMILES notation for 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
The canonical SMILES for 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile is C/N=C(/c1ccc(Cl)cc1)C(Br)C#N.
What is the InChIKey of 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
The InChIKey is MGYATOYYOUGAPT-UVTDQMKNSA-N. The full InChI is InChI=1S/C10H8BrClN2/c1-14-10(9(11)6-13)7-2-4-8(12)5-3-7/h2-5,9H,1H3/b14-10-.
What are the key properties of 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile?
2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile has a molecular weight of 271.55 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-chlorophenyl)-3-methyliminopropanenitrile is sourced from PubChem (CID 54071753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).