4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid

C18H15BrN2O4 — CID 5328878

IUPAC4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid
SMILESCOc1cc2ncc(C(=O)O)c(Nc3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-24-15-7-12-14(8-16(15)25-2)20-9-13(18(22)23)17(12)21-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyCISJBDCCOIMBGW-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.46
Rot. Bonds5

About 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid

4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid (PubChem CID 5328878) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid
PubChem CID5328878
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid
SMILESCOc1cc2ncc(C(=O)O)c(Nc3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-24-15-7-12-14(8-16(15)25-2)20-9-13(18(22)23)17(12)21-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyCISJBDCCOIMBGW-UHFFFAOYSA-N
XLogP4.46
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid?
The IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid (CID 5328878) is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid?
The canonical SMILES for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid is COc1cc2ncc(C(=O)O)c(Nc3cccc(Br)c3)c2cc1OC.
What is the InChIKey of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid?
The InChIKey is CISJBDCCOIMBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-24-15-7-12-14(8-16(15)25-2)20-9-13(18(22)23)17(12)21-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid?
4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid has a molecular weight of 403.23 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 5328878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).