1-(2-bromoanilino)cyclohexane-1-carboxylic acid

C13H16BrNO2 — CID 60992832

IUPAC1-(2-bromoanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2Br)CCCCC1
InChIInChI=1S/C13H16BrNO2/c14-10-6-2-3-7-11(10)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17)
InChIKeyFLNJILAPELWZQG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.65
Rot. Bonds3

About 1-(2-bromoanilino)cyclohexane-1-carboxylic acid

1-(2-bromoanilino)cyclohexane-1-carboxylic acid (PubChem CID 60992832) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(2-bromoanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoanilino)cyclohexane-1-carboxylic acid
PubChem CID60992832
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(2-bromoanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2Br)CCCCC1
InChIInChI=1S/C13H16BrNO2/c14-10-6-2-3-7-11(10)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17)
InChIKeyFLNJILAPELWZQG-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
1-(2-sulfamoylanilino)cyclohexane-1-carboxylic acid
CID 61292362
2-(2-bromoanilino)-1,3-dihydroindene-2-carboxylic acid
CID 60993681
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
CID 65075905
1-(2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 61291221
1-(2-bromoanilino)-3-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 107429284
1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid
CID 60994940
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-bromoanilino)cyclohexane-1-carboxylic acid (CID 60992832) is 1-(2-bromoanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromoanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-bromoanilino)cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2ccccc2Br)CCCCC1.
What is the InChIKey of 1-(2-bromoanilino)cyclohexane-1-carboxylic acid?
The InChIKey is FLNJILAPELWZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-10-6-2-3-7-11(10)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17).
What are the key properties of 1-(2-bromoanilino)cyclohexane-1-carboxylic acid?
1-(2-bromoanilino)cyclohexane-1-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60992832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).