6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid

C19H16BrNO4 — CID 5277019

IUPAC6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2ccc(Cc3ccccc3Br)cc2c1=O
InChIInChI=1S/C19H16BrNO4/c20-16-4-2-1-3-13(16)9-12-5-6-17-14(10-12)18(23)15(19(24)25)11-21(17)7-8-22/h1-6,10-11,22H,7-9H2,(H,24,25)
InChIKeyJSXHPYAJRWWAPU-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.05
Rot. Bonds5

About 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid

6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277019) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID5277019
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2ccc(Cc3ccccc3Br)cc2c1=O
InChIInChI=1S/C19H16BrNO4/c20-16-4-2-1-3-13(16)9-12-5-6-17-14(10-12)18(23)15(19(24)25)11-21(17)7-8-22/h1-6,10-11,22H,7-9H2,(H,24,25)
InChIKeyJSXHPYAJRWWAPU-UHFFFAOYSA-N
XLogP3.05
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 5277019) is 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CCO)c2ccc(Cc3ccccc3Br)cc2c1=O.
What is the InChIKey of 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JSXHPYAJRWWAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c20-16-4-2-1-3-13(16)9-12-5-6-17-14(10-12)18(23)15(19(24)25)11-21(17)7-8-22/h1-6,10-11,22H,7-9H2,(H,24,25).
What are the key properties of 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 402.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).