3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H14Br3NO3 — CID 63788349

IUPAC3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)Nc2c(Br)cc(Br)cc2Br)C1
InChIInChI=1S/C14H14Br3NO3/c15-9-5-10(16)12(11(17)6-9)18-13(19)7-2-1-3-8(4-7)14(20)21/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyWKTGNOASXALFQC-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.80
Rot. Bonds3

About 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63788349) has the molecular formula C14H14Br3NO3 and a molecular weight of 483.98 g/mol. Its IUPAC name is 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63788349
Molecular FormulaC14H14Br3NO3
Molecular Weight483.98 g/mol
Exact Mass480.85
IUPAC Name3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)Nc2c(Br)cc(Br)cc2Br)C1
InChIInChI=1S/C14H14Br3NO3/c15-9-5-10(16)12(11(17)6-9)18-13(19)7-2-1-3-8(4-7)14(20)21/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyWKTGNOASXALFQC-UHFFFAOYSA-N
XLogP4.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63788349) is 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)Nc2c(Br)cc(Br)cc2Br)C1.
What is the InChIKey of 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WKTGNOASXALFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br3NO3/c15-9-5-10(16)12(11(17)6-9)18-13(19)7-2-1-3-8(4-7)14(20)21/h5-8H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 483.98 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63788349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).