2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid

C18H12BrNO4 — CID 164679714

IUPAC2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid
SMILESCc1ccc2c(C(=O)O)cc(-c3cc(Br)ccc(=O)c3O)nc2c1
InChIInChI=1S/C18H12BrNO4/c1-9-2-4-11-12(18(23)24)8-15(20-14(11)6-9)13-7-10(19)3-5-16(21)17(13)22/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyVVVBAYQRWLKPKQ-UHFFFAOYSA-N
MW386.20 g/mol
LogP3.74
Rot. Bonds2

About 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid

2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid (PubChem CID 164679714) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid
PubChem CID164679714
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid
SMILESCc1ccc2c(C(=O)O)cc(-c3cc(Br)ccc(=O)c3O)nc2c1
InChIInChI=1S/C18H12BrNO4/c1-9-2-4-11-12(18(23)24)8-15(20-14(11)6-9)13-7-10(19)3-5-16(21)17(13)22/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyVVVBAYQRWLKPKQ-UHFFFAOYSA-N
XLogP3.74
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid (CID 164679714) is 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid is Cc1ccc2c(C(=O)O)cc(-c3cc(Br)ccc(=O)c3O)nc2c1.
What is the InChIKey of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid?
The InChIKey is VVVBAYQRWLKPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO4/c1-9-2-4-11-12(18(23)24)8-15(20-14(11)6-9)13-7-10(19)3-5-16(21)17(13)22/h2-8H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid?
2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid has a molecular weight of 386.20 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 164679714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).