6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

C16H18BrNO5 — CID 66985892

IUPAC6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)c(=O)c(C(=O)O)cn2C(CO)C(C)C
InChIInChI=1S/C16H18BrNO5/c1-8(2)13(7-19)18-6-10(16(21)22)15(20)9-4-11(17)14(23-3)5-12(9)18/h4-6,8,13,19H,7H2,1-3H3,(H,21,22)
InChIKeyAGIQRMHAUBZCAB-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.66
Rot. Bonds5

About 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 66985892) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID66985892
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)c(=O)c(C(=O)O)cn2C(CO)C(C)C
InChIInChI=1S/C16H18BrNO5/c1-8(2)13(7-19)18-6-10(16(21)22)15(20)9-4-11(17)14(23-3)5-12(9)18/h4-6,8,13,19H,7H2,1-3H3,(H,21,22)
InChIKeyAGIQRMHAUBZCAB-UHFFFAOYSA-N
XLogP2.66
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 66985892) is 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Br)c(=O)c(C(=O)O)cn2C(CO)C(C)C.
What is the InChIKey of 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AGIQRMHAUBZCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-8(2)13(7-19)18-6-10(16(21)22)15(20)9-4-11(17)14(23-3)5-12(9)18/h4-6,8,13,19H,7H2,1-3H3,(H,21,22).
What are the key properties of 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 384.23 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66985892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).