3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid

C15H19BrN2O2 — CID 114880360

IUPAC3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1cccc(Br)c1C#N
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)8-10(7-14(19)20)18-13-6-4-5-12(16)11(13)9-17/h4-6,10,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyUQRXCRIKWFKWSK-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.01
Rot. Bonds5

About 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid

3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid (PubChem CID 114880360) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
PubChem CID114880360
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1cccc(Br)c1C#N
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)8-10(7-14(19)20)18-13-6-4-5-12(16)11(13)9-17/h4-6,10,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyUQRXCRIKWFKWSK-UHFFFAOYSA-N
XLogP4.01
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid (CID 114880360) is 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)Nc1cccc(Br)c1C#N.
What is the InChIKey of 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
The InChIKey is UQRXCRIKWFKWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-15(2,3)8-10(7-14(19)20)18-13-6-4-5-12(16)11(13)9-17/h4-6,10,18H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid has a molecular weight of 339.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 114880360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).