4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde

C18H15BrN2O3 — CID 5328877

IUPAC4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde
SMILESCOc1cc2ncc(C=O)c(Nc3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21)
InChIKeyZCPJQXKRMPRGNF-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.57
Rot. Bonds5

About 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde

4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde (PubChem CID 5328877) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde
PubChem CID5328877
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde
SMILESCOc1cc2ncc(C=O)c(Nc3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21)
InChIKeyZCPJQXKRMPRGNF-UHFFFAOYSA-N
XLogP4.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde 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 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde?
The IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde (CID 5328877) is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde?
The canonical SMILES for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde is COc1cc2ncc(C=O)c(Nc3cccc(Br)c3)c2cc1OC.
What is the InChIKey of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde?
The InChIKey is ZCPJQXKRMPRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21).
What are the key properties of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde?
4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde has a molecular weight of 387.23 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carbaldehyde is sourced from PubChem (CID 5328877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).