2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile

C15H8Br2N4S — CID 160972730

IUPAC2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile
SMILESN#Cc1cc(Br)ccc1N.N#Cc1cc(Br)ccc1N=C=S
InChIInChI=1S/C8H3BrN2S.C7H5BrN2/c9-7-1-2-8(11-5-12)6(3-7)4-10;8-6-1-2-7(10)5(3-6)4-9/h1-3H;1-3H,10H2
InChIKeySYLVHKHYBDONSS-UHFFFAOYSA-N
MW436.13 g/mol
LogP4.96
Rot. Bonds1

About 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile

2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile (PubChem CID 160972730) has the molecular formula C15H8Br2N4S and a molecular weight of 436.13 g/mol. Its IUPAC name is 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile.

Molecular Properties

Compound Name2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile
PubChem CID160972730
Molecular FormulaC15H8Br2N4S
Molecular Weight436.13 g/mol
Exact Mass433.88
IUPAC Name2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile
SMILESN#Cc1cc(Br)ccc1N.N#Cc1cc(Br)ccc1N=C=S
InChIInChI=1S/C8H3BrN2S.C7H5BrN2/c9-7-1-2-8(11-5-12)6(3-7)4-10;8-6-1-2-7(10)5(3-6)4-9/h1-3H;1-3H,10H2
InChIKeySYLVHKHYBDONSS-UHFFFAOYSA-N
XLogP4.96
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.13
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile?
The IUPAC name of 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile (CID 160972730) is 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile.
What is the SMILES notation for 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile?
The canonical SMILES for 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile is N#Cc1cc(Br)ccc1N.N#Cc1cc(Br)ccc1N=C=S.
What is the InChIKey of 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile?
The InChIKey is SYLVHKHYBDONSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S.C7H5BrN2/c9-7-1-2-8(11-5-12)6(3-7)4-10;8-6-1-2-7(10)5(3-6)4-9/h1-3H;1-3H,10H2.
What are the key properties of 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile?
2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile has a molecular weight of 436.13 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile is sourced from PubChem (CID 160972730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).