3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile

C12H13BrN2 — CID 102817388

IUPAC3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile
SMILESCC1(Nc2cc(Br)cc(C#N)c2)CCC1
InChIInChI=1S/C12H13BrN2/c1-12(3-2-4-12)15-11-6-9(8-14)5-10(13)7-11/h5-7,15H,2-4H2,1H3
InChIKeyQVIFVIGHPVATDH-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.68
Rot. Bonds2

About 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile

3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile (PubChem CID 102817388) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile
PubChem CID102817388
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile
SMILESCC1(Nc2cc(Br)cc(C#N)c2)CCC1
InChIInChI=1S/C12H13BrN2/c1-12(3-2-4-12)15-11-6-9(8-14)5-10(13)7-11/h5-7,15H,2-4H2,1H3
InChIKeyQVIFVIGHPVATDH-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile (CID 102817388) is 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile is CC1(Nc2cc(Br)cc(C#N)c2)CCC1.
What is the InChIKey of 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile?
The InChIKey is QVIFVIGHPVATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-12(3-2-4-12)15-11-6-9(8-14)5-10(13)7-11/h5-7,15H,2-4H2,1H3.
What are the key properties of 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile?
3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 102817388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).