6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid

C18H13Cl2NO3 — CID 5277003

IUPAC6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C18H13Cl2NO3/c1-21-9-13(18(23)24)17(22)12-8-10(5-6-15(12)21)7-11-3-2-4-14(19)16(11)20/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKeyCOYQXWRKWWNNLQ-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.13
Rot. Bonds3

About 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid

6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277003) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID5277003
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C18H13Cl2NO3/c1-21-9-13(18(23)24)17(22)12-8-10(5-6-15(12)21)7-11-3-2-4-14(19)16(11)20/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKeyCOYQXWRKWWNNLQ-UHFFFAOYSA-N
XLogP4.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 5277003) is 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is COYQXWRKWWNNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c1-21-9-13(18(23)24)17(22)12-8-10(5-6-15(12)21)7-11-3-2-4-14(19)16(11)20/h2-6,8-9H,7H2,1H3,(H,23,24).
What are the key properties of 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 362.21 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).