5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile

C12H13BrN2 — CID 114890613

IUPAC5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
SMILESCC1(C)CC1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H13BrN2/c1-12(2)6-11(12)15-10-4-3-9(13)5-8(10)7-14/h3-5,11,15H,6H2,1-2H3
InChIKeyZJWHUFAFLRONJC-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.53
Rot. Bonds2

About 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile

5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile (PubChem CID 114890613) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
PubChem CID114890613
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
SMILESCC1(C)CC1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H13BrN2/c1-12(2)6-11(12)15-10-4-3-9(13)5-8(10)7-14/h3-5,11,15H,6H2,1-2H3
InChIKeyZJWHUFAFLRONJC-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
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2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile (CID 114890613) is 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile is CC1(C)CC1Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile?
The InChIKey is ZJWHUFAFLRONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-12(2)6-11(12)15-10-4-3-9(13)5-8(10)7-14/h3-5,11,15H,6H2,1-2H3.
What are the key properties of 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile?
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile is sourced from PubChem (CID 114890613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).