6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid

C15H17BrN2O3 — CID 15446012

IUPAC6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)NN)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H17BrN2O3/c1-9-6-7-15(14(20)21,13(19)18-17)12(8-9)10-2-4-11(16)5-3-10/h2-6,12H,7-8,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyZOHDLRWSFJQEAT-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.33
Rot. Bonds3

About 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid

6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 15446012) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID15446012
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)NN)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H17BrN2O3/c1-9-6-7-15(14(20)21,13(19)18-17)12(8-9)10-2-4-11(16)5-3-10/h2-6,12H,7-8,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyZOHDLRWSFJQEAT-UHFFFAOYSA-N
XLogP2.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid (CID 15446012) is 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)(C(=O)NN)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZOHDLRWSFJQEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-9-6-7-15(14(20)21,13(19)18-17)12(8-9)10-2-4-11(16)5-3-10/h2-6,12H,7-8,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 353.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 15446012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).