(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde

C15H15BrO2 — CID 102406675

IUPAC(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde
SMILESCC1=C(C=O)[C@@H](c2ccc(Br)cc2)[C@H](C=O)CC1
InChIInChI=1S/C15H15BrO2/c1-10-2-3-12(8-17)15(14(10)9-18)11-4-6-13(16)7-5-11/h4-9,12,15H,2-3H2,1H3/t12-,15-/m0/s1
InChIKeyNPBLROQCRKKJSN-WFASDCNBSA-N
MW307.19 g/mol
LogP3.66
Rot. Bonds3

About (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde

(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde (PubChem CID 102406675) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde
PubChem CID102406675
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde
SMILESCC1=C(C=O)[C@@H](c2ccc(Br)cc2)[C@H](C=O)CC1
InChIInChI=1S/C15H15BrO2/c1-10-2-3-12(8-17)15(14(10)9-18)11-4-6-13(16)7-5-11/h4-9,12,15H,2-3H2,1H3/t12-,15-/m0/s1
InChIKeyNPBLROQCRKKJSN-WFASDCNBSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde?
The IUPAC name of (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde (CID 102406675) is (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde.
What is the SMILES notation for (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde?
The canonical SMILES for (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde is CC1=C(C=O)[C@@H](c2ccc(Br)cc2)[C@H](C=O)CC1.
What is the InChIKey of (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde?
The InChIKey is NPBLROQCRKKJSN-WFASDCNBSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-10-2-3-12(8-17)15(14(10)9-18)11-4-6-13(16)7-5-11/h4-9,12,15H,2-3H2,1H3/t12-,15-/m0/s1.
What are the key properties of (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde?
(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde has a molecular weight of 307.19 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde is sourced from PubChem (CID 102406675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).