6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid

C17H20BrNO3 — CID 23795811

IUPAC6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)C1C(C)C=CCC1C(=O)O
InChIInChI=1S/C17H20BrNO3/c1-9-5-4-6-13(17(21)22)14(9)16(20)19-15-10(2)7-12(18)8-11(15)3/h4-5,7-9,13-14H,6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVABDGVWCHAUNPZ-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.92
Rot. Bonds3

About 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid

6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 23795811) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID23795811
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)C1C(C)C=CCC1C(=O)O
InChIInChI=1S/C17H20BrNO3/c1-9-5-4-6-13(17(21)22)14(9)16(20)19-15-10(2)7-12(18)8-11(15)3/h4-5,7-9,13-14H,6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVABDGVWCHAUNPZ-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid (CID 23795811) is 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid is Cc1cc(Br)cc(C)c1NC(=O)C1C(C)C=CCC1C(=O)O.
What is the InChIKey of 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VABDGVWCHAUNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-9-5-4-6-13(17(21)22)14(9)16(20)19-15-10(2)7-12(18)8-11(15)3/h4-5,7-9,13-14H,6H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid?
6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 366.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 23795811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).