4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid

C15H17BrN2O2 — CID 104982744

IUPAC4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17BrN2O2/c16-13-2-1-3-14(12(13)8-17)18-9-10-4-6-11(7-5-10)15(19)20/h1-3,10-11,18H,4-7,9H2,(H,19,20)
InChIKeyOAFJECFEXTYHRS-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.62
Rot. Bonds4

About 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid

4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104982744) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104982744
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17BrN2O2/c16-13-2-1-3-14(12(13)8-17)18-9-10-4-6-11(7-5-10)15(19)20/h1-3,10-11,18H,4-7,9H2,(H,19,20)
InChIKeyOAFJECFEXTYHRS-UHFFFAOYSA-N
XLogP3.62
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid (CID 104982744) is 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid is N#Cc1c(Br)cccc1NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OAFJECFEXTYHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-13-2-1-3-14(12(13)8-17)18-9-10-4-6-11(7-5-10)15(19)20/h1-3,10-11,18H,4-7,9H2,(H,19,20).
What are the key properties of 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104982744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).